Standard Compound Records

Database Entry: cq_07480

2D-Structure

3D-Structure

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Basic Information

Name:Protoveratrine A
Synonyms:Protoveratrine A;(3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2-hydroxy-2-methylbutyrate) 15-(2-methylbutyrate);11016-42-5;1360-61-8;143-57-7;4-21-00-06845 (Beilstein Handbook Reference);BRN 0077415;CEVANE-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-OCTOL, 4,9-EPOXY-, 6;Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)- (9CI);Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate);Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI);EINECS 205-602-9;NSC 23865;Protalba;Protofecaterine A;Protoveratrin;Protoveratrine;Puroverine
Molecular Weight:793.93722
Formula:C41H63NO14
CAS:11016-42-5;1360-61-8;143-57-7
Isomeric SMILES:CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
Canonical SMILES:CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
InChI:InChI=1/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39-,40-,41-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:2.3 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.06 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C10815
PubChem SID:152083
PubChem CID:8931
ChemIDplus:000143577
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O7548102,825454N_AN_AN_AN_A
2C31027575,108,95,52262675.5N_AN_AN_A
3C410881102,69,112,774141101.5N_AN_AN_A
4O6942108,25151N_AN_AN_AN_A
5O6538804444N_AN_AN_AN_A
6C4805365,74,842222170.0N_AN_AN_A
7C31057876,101,117,55333383.7N_AN_AN_A
8C311083113,93,59,111232326.8N_AN_AN_A
9C311386110,116,62,101272745.9N_AN_AN_A
10C411689113,106,71,90383865.9N_AN_AN_A
11C29366110,78,35,36181855.2N_AN_AN_A
12N785193,106,924242N_AN_AN_AN_A
13C310679116,78,96,56252570.3N_AN_AN_A
14C29669106,98,41,42131320.6N_AN_AN_A
15C2987196,109,45,46121232.5N_AN_AN_A
16C31098298,92,88,58191929.5N_AN_AN_A
17C2926578,109,33,34171761.2N_AN_AN_A
18O7245117,55050N_AN_AN_AN_A
19O7649105,815555N_AN_AN_AN_A
20H6033111N_AN_A1.49N_AN_AN_A
21H5932110N_AN_A1.65N_AN_AN_A
22H6235113N_AN_A1.57N_AN_AN_A
23O7144116,44949N_AN_AN_AN_A
24C310174105,113,68,51282864.2N_AN_AN_A
25C19063116,27,28,299921.2N_AN_AN_A
26H5629106N_AN_A2.3N_AN_AN_A
27C18861109,21,22,233318.4N_AN_AN_A
28O6841101,14545N_AN_AN_AN_A
29C411790105,72,111,114404068.8N_AN_AN_A
30C311184110,60,117,100242440.8N_AN_AN_A
31C210073111,118,49,50161634.3N_AN_AN_A
32C311487117,118,104,63323244.4N_AN_AN_A
33C411891100,114,119,77393974.0N_AN_AN_A
34C310376104,112,73,53292969.6N_AN_AN_A
35C310477114,103,74,54303069.9N_AN_AN_A
36C311285108,103,119,61313147.2N_AN_AN_A
37C411992118,112,99,91363639.7N_AN_AN_A
38C29972119,95,47,48151526.8N_AN_AN_A
39C29568102,99,39,40141416.7N_AN_AN_A
40H6336114N_AN_A2.4N_AN_AN_A
41O744780,1045353N_AN_AN_AN_A
42C1845780,9,10,116621.0N_AN_AN_A
43C4815476,66,1073434173.0N_AN_AN_A
44O6639814646N_AN_AN_AN_A
45C31078081,87,94,57202041.5N_AN_AN_A
46C18760107,18,19,204416.6N_AN_AN_A
47C29467107,85,37,38101026.6N_AN_AN_A
48C1855894,12,13,141111.0N_AN_AN_A
49O7346103,795252N_AN_AN_AN_A
50C4795273,83,642121170.0N_AN_AN_A
51C1835679,6,7,85521.0N_AN_AN_A
52O6437794343N_AN_AN_AN_A
53H6134112N_AN_A2.4N_AN_AN_A
54O7750108,1185656N_AN_AN_AN_A
55C19164119,30,31,327714.8N_AN_AN_A
56C41158882,97,70,89373776.4N_AN_AN_A
57C4825575,115,673535171.0N_AN_AN_A
58O6740824747N_AN_AN_AN_A
59C29770115,86,43,44111133.2N_AN_AN_A
60C1865997,15,16,17224.8N_AN_AN_A
61O7043115,34848N_AN_AN_AN_A
62C18962115,24,25,268823.7N_AN_AN_A
63H5225102N_AN_A4.31N_AN_AN_A
64H5528105N_AN_A4.06N_AN_AN_A
65H351693N_AN_A2.075N_AN_AN_A
66H361693N_AN_A2.325N_AN_AN_A
67H411996N_AN_A1.335N_AN_AN_A
68H421996N_AN_A1.585N_AN_AN_A
69H452198N_AN_A1.335N_AN_AN_A
70H462198N_AN_A1.585N_AN_AN_A
71H5831109N_AN_A1.67N_AN_AN_A
72H331592N_AN_A2.075N_AN_AN_A
73H341592N_AN_A2.325N_AN_AN_A
74H5124101N_AN_A3.75N_AN_AN_A
75H271390N_AN_A1.31N_AN_AN_A
76H281390N_AN_A1.31N_AN_AN_A
77H291390N_AN_A1.31N_AN_AN_A
78H211188N_AN_A1.06N_AN_AN_A
79H221188N_AN_A1.06N_AN_AN_A
80H231188N_AN_A1.06N_AN_AN_A
81H4923100N_AN_A1.435N_AN_AN_A
82H5023100N_AN_A1.685N_AN_AN_A
83H5326103N_AN_A4.49N_AN_AN_A
84H5427104N_AN_A4.49N_AN_AN_A
85H472299N_AN_A1.235N_AN_AN_A
86H482299N_AN_A1.485N_AN_AN_A
87H391895N_AN_A1.555N_AN_AN_A
88H401895N_AN_A1.805N_AN_AN_A
89H9784N_AN_A2.01N_AN_AN_A
90H10784N_AN_A2.01N_AN_AN_A
91H11784N_AN_A2.01N_AN_AN_A
92H5730107N_AN_A2.49N_AN_AN_A
93H181087N_AN_A1.24N_AN_AN_A
94H191087N_AN_A1.24N_AN_AN_A
95H201087N_AN_A1.24N_AN_AN_A
96H371794N_AN_A1.68N_AN_AN_A
97H381794N_AN_A1.68N_AN_AN_A
98H12885N_AN_A0.96N_AN_AN_A
99H13885N_AN_A0.96N_AN_AN_A
100H14885N_AN_A0.96N_AN_AN_A
101H6683N_AN_A2.01N_AN_AN_A
102H7683N_AN_A2.01N_AN_AN_A
103H8683N_AN_A2.01N_AN_AN_A
104H301491N_AN_A1.16N_AN_AN_A
105H311491N_AN_A1.16N_AN_AN_A
106H321491N_AN_A1.16N_AN_AN_A
107H432097N_AN_A1.83N_AN_AN_A
108H442097N_AN_A1.83N_AN_AN_A
109H15986N_AN_A0.96N_AN_AN_A
110H16986N_AN_A0.96N_AN_AN_A
111H17986N_AN_A0.96N_AN_AN_A
112H241289N_AN_A1.49N_AN_AN_A
113H251289N_AN_A1.49N_AN_AN_A
114H261289N_AN_A1.49N_AN_AN_A
115H2269N_AN_A2.0N_AN_AN_A
116H5572N_AN_A4.64N_AN_AN_A
117H4471N_AN_A4.64N_AN_AN_A
118H1168N_AN_A4.81N_AN_AN_A
119H3370N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:793.424855737
C13N14 Mass data:834.562404087
C12N15 Mass data:794.42189063
C13N15 Mass data:835.55943898

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: