ITCMDBv1
IngredientID 30583

Pregnenolone

C21H32O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 3Herb: 11Ingredient: 1Meta-analysis: 2Reference: 7Target: 12Links: 35
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30583
Core Entity Id
37178
Source Entity Count
1
Preferred Name
Pregnenolone
Name En
Pubchem Id
8955
Smiles Canonical
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Molecular Formula
C21H32O2
Molecular Weight
316.4850
Inchikey
ORNBQBCIOKFOEO-QGVNFLHTSA-N
Inchi
InChI=1S/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
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
Cas Id
Ob Score
Mol Logp
4.5153
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7220
Polar Surface Area
37.0000
Molecular Volume
242.0000
Alogp
4.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Pregnenolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pregnenolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pregnenolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pregnenolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石榴叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pomegranate Peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
145-13-1
Role
alias
Source
HERB_v2
Preferred
No
Name
145-13-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxypregn-5-en-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxypregn-5-en-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arthenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arthenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnetan
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnetan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregneton
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregneton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregnolon
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnolon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prenolon
Role
alias
Source
HERB_v2
Preferred
No
Name
Prenolon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Regnosone
Role
alias
Source
HERB_v2
Preferred
No
Name
Regnosone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skinostelon
Role
alias
Source
HERB_v2
Preferred
No
Name
Skinostelon
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLO
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plo
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(3S,8S,9S,10R,13S,14S,17S)-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
Role
alias
Source
TCMBank
Preferred
No
Name
116907-59-6
Role
alias
Source
TCMBank
Preferred
No
Name
17beta-[1-Ketoethyl]-Delta5-androsten-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-Hydroxy-5-pregnen-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-Hydroxy-5-pregnene-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-Hydroxy-Delta5-pregnen-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-hydroxypregn-5-ene-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Pregnen-3-beta-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Pregnenolone
Role
alias
Source
TCMBank
Preferred
No
Name
81630_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000651
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000591
Role
alias
Source
TCMBank
Preferred
No
Name
C01953
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16581
Role
alias
Source
TCMBank
Preferred
No
Name
CMC_13393
Role
alias
Source
TCMBank
Preferred
No
Name
D00143
Role
alias
Source
TCMBank
Preferred
No
Name
Delta5-Pregnen-3beta-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
Delta5-Pregnene-3beta-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-647-4
Role
alias
Source
TCMBank
Preferred
No
Name
LMST02030088
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1616
Role
alias
Source
TCMBank
Preferred
No
Name
P9129_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
PREGNENOLONE
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-5-en-20-one, 3-hydroxy-, (3-beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-5-en-20-one, 3beta-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-5-en-20-one, 3beta-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-5-en-3beta-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-5-ene-3beta-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnenolona [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnenolone (JAN/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnenolone (progesterone precursor)
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnenolonum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000546
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000546
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000546
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000546
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_859
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002512
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308463
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_002057
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861150
Role
alias
Source
TCMBank
Preferred
No
Name
delta5-Pregnenolone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石榴叶SHI LIU YEPomegranate Peel145-13-13beta-Hydroxypregn-5-en-20-oneArthenolonePregnetanPregnetonPregnolonPrenolonRegnosoneSkinostelonPLO(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone116907-59-617beta-[1-Ketoethyl]-Delta5-androsten-3beta-ol3beta-Hydroxy-5-pregnen-20-one3beta-Hydroxy-5-pregnene-20-one3beta-Hydroxy-Delta5-pregnen-20-one3beta-hydroxypregn-5-ene-20-one5-Pregnen-3-beta-ol-20-one5-Pregnenolone81630_FLUKABPBio1_000651BSPBio_000591C01953CHEBI:16581CMC_13393D00143Delta5-Pregnen-3beta-ol-20-oneDelta5-Pregnene-3beta-ol-20-oneEINECS 205-647-4LMST02030088NSC 1616P9129_SIGMAPregn-5-en-20-one, 3-hydroxy-, (3-beta)-Pregn-5-en-20-one, 3beta-hydroxy-Pregn-5-en-20-one, 3beta-hydroxy- (8CI)Pregn-5-en-3beta-ol-20-onePregn-5-ene-3beta-ol-20-onePregnenolona [INN-Spanish]Pregnenolone (JAN/INN)Pregnenolone (progesterone precursor)Pregnenolonum [INN-Latin]Prestwick0_000546Prestwick1_000546Prestwick2_000546Prestwick3_000546Prestwick_859SPBio_002512ST5308463Spectrum5_002057ZINC03861150delta5-Pregnenolone

Cross References

Trusted external identifiers retained for this final record.

Cas
145-13-1
Hit
C0323
Herb
HBIN040687HBIN040257
Npass
NPC221758
Tcmid
17791
Tcmsp
MOL002141
Sym Map
SMIT26244SMIT04442
Pub Chem
8955
Tcmbank
TCMBANKIN043835TCMBANKIN058948
Etcm Ingredient
PLO
Itcmdb Generated
ITX-INGREDIENT-A41D050847E4ITX-INGREDIENT-EC814E7F8934ITX-INGREDIENT-AFE6C6E0A635

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/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
Mol Wt
316.4850000000001
Smiles
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
37 Flag
37
C Count
21
Mol Log P
4.515300000000004
N Count
0
O Count
2
P Count
0
S Count
0
Version
v2
In Ch Ikey
ORNBQBCIOKFOEO-QGVNFLHTSA-N
Suppress
0
Tcm Name
石榴叶
Tcm Name2
SHI LIU YE
Mol2 Path
/TCM_database/2007_3d_all/17805.mol2
Reference
3304, 3305, 3306, 3307
Num Hdonors
1
Tcm Name En
Pomegranate Peel
Num H Donors
1
Drug Likeness
0.722
Num Hacceptors
2
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
Molecule Weight
316.53
Num H Acceptors
2
Canonical Smiles
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
145-13-13beta-Hydroxypregn-5-en-20-oneArthenolonePregnetanPregnetonPregnolonPrenolonRegnosoneSkinostelon
Molecular Weight
316.240
Molecular Volume
242
Molecular Weight
316
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.843
Quantitative Estimate Of Drug Likeness（Qed）
0.722