ITCMDBv1
IngredientID 6801

5alpha-pregnane-3beta,20beta-diol

C21H36O2

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6801
Core Entity Id
10740
Source Entity Count
1
Preferred Name
5alpha-pregnane-3beta,20beta-diol
Name En
Pubchem Id
101767
Smiles Canonical
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Molecular Formula
C21H36O2
Molecular Weight
320.5170
Inchikey
YWYQTGBBEZQBGO-UHFFFAOYSA-N
Inchi
InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3
Isomeric Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Cas Id
Ob Score
Mol Logp
4.3870
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5alpha-Pregnane-3beta,20beta-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-pregnane-3beta,20beta-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-pregnane-3beta,20beta-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5alpha-pregnane-3beta,20beta-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
38270-91-6
Role
alias
Source
HERB_v2
Preferred
No
Name
38270-91-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-Pregnane-3-alpha,20-beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-Pregnane-3-alpha,20-beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.beta.-Pregnan-3.alpha.,20.alpha.-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.beta.-Pregnan-3.alpha.,20.alpha.-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Pregnane-3beta,20-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Pregnane-3beta,20-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5α-pregnane-3β,20β-diol
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160543-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00160543-01
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregnane-3,20-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregnane-3,20-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
pregnanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
pregnanediol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol38270-91-65-beta-Pregnane-3-alpha,20-beta-diol5.beta.-Pregnan-3.alpha.,20.alpha.-diol5alpha-Pregnane-3beta,20-diol5α-pregnane-3β,20β-diolNCGC00160543-01Pregnane-3,20-diolpregnanediol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011434
Tcmid
1777031839
Pub Chem
1017674901
Tcmbank
TCMBANKIN042895
Etcm Ingredient
5alpha-Pregnane-3beta,20beta-diol
Itcmdb Generated
ITX-INGREDIENT-E9026A46B5BD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3
Mol Wt
320.5170000000001
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Mol Log P
4.387000000000005
In Ch Ikey
YWYQTGBBEZQBGO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2003_3d_all/7009.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.752
Num Hacceptors
2
Isomeric Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Herb Alias Names
pregnanediolPregnane-3,20-diol5alpha-Pregnane-3beta,20-diol17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olPregnane-3,20-diol #38270-91-65-beta-Pregnane-3-alpha,20-beta-diolNCGC00160543-015.beta.-Pregnan-3.alpha.,20.alpha.-diol
Molecular Weight
320.270
Molecular Weight
320.5 g/mol
Molecular Formula
C21H36O2
Molecular Formula
C21H36O2
Molecular Formula
C21H36O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.724
Quantitative Estimate Of Drug Likeness（Qed）
0.752