Standard Compound Records

Database Entry: cq_01250

2D-Structure

3D-Structure

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Basic Information

Name:Pregnenolone;5-Pregnen-3beta-ol-20-one;3beta-Hydroxypregn-5-en-20-one
Synonyms:Pregnenolone;5-Pregnen-3beta-ol-20-one;3beta-Hydroxypregn-5-en-20-one;(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE;116907-59-6;145-13-1;3-beta-Hydroxypregn-5-en-20-one;5-Pregnen-3-beta-ol-20-one;Arthenolone;Bina-Skin;EINECS 205-647-4;Enelone;NSC 1616;Natolone;Pregn-5-en-20-one, 3-beta-hydroxy-;Pregn-5-en-20-one, 3-hydroxy-, (3-beta)-;Pregn-5-en-20-one, 3-hydroxy-, (3beta)-;Pregn-5-en-20-one, 3beta-hydroxy- (8CI);Pregneninolone;Pregnenolona [INN-Spanish];Pregnenolonum [INN-Latin];Pregnetan;Pregneton;Pregnolon;Prenolon;Regnosone;Skinostelon;delta5-Pregnenolone;1-[(3S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;HMDB00253;HMDB00774;
Molecular Weight:316.47758
Formula:C21H32O2
CAS:116907-59-6;145-13-1
Isomeric SMILES:CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Canonical SMILES:CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
InChI:InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Experimental Water Solubility:0.00706 mg/mL at 37 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0134 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.22 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.06 [Predicted by ALOGPS]; 3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01953
PubChem SID:152112
PubChem CID:8955
ChemIDplus:000145131
CHEBI:16581
HMDB:|HMDB00253|
PDB Component ID:|PLO|
MetaCyc ID:|CPD-4361|
UM-BBD ID:
BMRB ID:|5_pregnen_3_beta_ol_20_one|

NMR related

MMCD Experimental_NMR: expnmr_00502 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00253||

HMDB_PREDICTED_HNMR: HMDB00253 ||

HMDB_PREDICTED_CNMR: HMDB00253 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3523851,54,46,31191950.8N_AN_AN_A
2C3513752,53,41,30161631.6N_AN_AN_A
3C4544052,37,47,39202037.7N_AN_AN_A
4C2463252,48,22,239922.4N_AN_AN_A
5C3533951,55,45,32181855.7N_AN_AN_A
6C2412751,35,12,135529.9N_AN_AN_A
7C4372354,35,421414141.0N_AN_AN_A
8C2473354,43,24,25101030.0N_AN_AN_A
9C1392554,6,7,82223.2N_AN_AN_A
10C2483446,55,26,27111136.4N_AN_AN_A
11C4554153,48,50,40212142.0N_AN_AN_A
12C2453153,44,20,217726.9N_AN_AN_A
13C3352141,37,244122.0N_AN_AN_A
14C2422837,49,14,15121241.8N_AN_AN_A
15C2432947,49,16,178831.7N_AN_AN_A
16C3503655,44,36,29171763.6N_AN_AN_A
17C1402655,9,10,113319.9N_AN_AN_A
18C2443045,50,18,196623.4N_AN_AN_A
19C3493542,43,34,28151571.6N_AN_AN_A
20C4362250,38,331313209.5N_AN_AN_A
21O342049,12323N_AN_AN_AN_A
22C1382436,3,4,51129.3N_AN_AN_A
23O3319362222N_AN_AN_AN_A
24H311752N_AN_A1.44N_AN_AN_A
25H301651N_AN_A1.45N_AN_AN_A
26H321853N_AN_A1.4N_AN_AN_A
27H221146N_AN_A1.275N_AN_AN_A
28H231146N_AN_A1.525N_AN_AN_A
29H12641N_AN_A1.795N_AN_AN_A
30H13641N_AN_A2.045N_AN_AN_A
31H241247N_AN_A1.125N_AN_AN_A
32H251247N_AN_A1.375N_AN_AN_A
33H6439N_AN_A1.26N_AN_AN_A
34H7439N_AN_A1.26N_AN_AN_A
35H8439N_AN_A1.26N_AN_AN_A
36H261348N_AN_A1.235N_AN_AN_A
37H271348N_AN_A1.485N_AN_AN_A
38H201045N_AN_A1.345N_AN_AN_A
39H211045N_AN_A1.595N_AN_AN_A
40H14742N_AN_A1.985N_AN_AN_A
41H15742N_AN_A2.235N_AN_AN_A
42H16843N_AN_A1.315N_AN_AN_A
43H17843N_AN_A1.565N_AN_AN_A
44H291550N_AN_A2.35N_AN_AN_A
45H9540N_AN_A1.16N_AN_AN_A
46H10540N_AN_A1.16N_AN_AN_A
47H11540N_AN_A1.16N_AN_AN_A
48H18944N_AN_A1.625N_AN_AN_A
49H19944N_AN_A1.875N_AN_AN_A
50H281449N_AN_A3.25N_AN_AN_A
51H3338N_AN_A2.09N_AN_AN_A
52H4338N_AN_A2.09N_AN_AN_A
53H5338N_AN_A2.09N_AN_AN_A
54H2235N_AN_A5.37N_AN_AN_A
55H1134N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00253||

C12N14 Mass data:316.240230271
C13N14 Mass data:337.310681865
C12N15 Mass data:316.240230271
C13N15 Mass data:337.310681865

Miscellanea

Order_Status:DONE
Organism:ava; cal; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dyli; eath; ecsi; egma; egra; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gga; hsa; map; mmu; noc; nwi; oih; rba; rno; ssc; bta; cch; dre; dtni; ecsv; emte; espu; ko; mav; msm; ptr; reh; rha; rru; xla; afm; cfa; pic; sen; spu
Location:Fridge C UW Box 2 H3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: drug