Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 932
- Core Entity Id
- 4230
- Source Entity Count
- 1
- Preferred Name
- (24s)-5beta-stigmastan-3beta-ol
- Name En
- Pubchem Id
- 6451614
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
- Molecular Formula
- C29H52O
- Molecular Weight
- 416.7340
- Inchikey
- LGJMUZUPVCAVPU-RMEUMSAISA-N
- Inchi
- InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
- Cas Id
- 387-80-4
- Ob Score
- 25.3220
- Mol Logp
- 8.1047
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24S)-5Beta-Stigmastan-3Beta-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(24S)-5Beta-Stigmastan-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24S)-5beta-Stigmastan-3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24s)-5beta-stigmastan-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-5beta-stigmastan-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-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
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-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
24-ethylcoprostanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-ethylcoprostanol
Role
alias
Source
HERB_v2
Preferred
No
Name
387-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
387-80-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4736-91-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4736-91-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Stigmastan-3beta-ol, (24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Stigmastan-3beta-ol, (24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63409413
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63409413
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol24-ethylcoprostanol387-80-44736-91-85beta-Stigmastan-3beta-ol, (24S)-Q63409413
Cross References
Trusted external identifiers retained for this final record.
Cas
387-80-4
Herb
HBIN004530
Tcmsp
MOL000086
Sym Map
SMIT02764
Pub Chem
6451614
Etcm Ingredient
(24S)-5beta-Stigmastan-3beta-ol
Itcmdb Generated
ITX-INGREDIENT-2A97AAED57EB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
416.7340000000002
Cas Id
387-80-4
Mol Log P
8.10470000000001
Version
v1,v2
In Ch Ikey
LGJMUZUPVCAVPU-RMEUMSAISA-N
Ob Score
25.32225.32211635
Suppress
0
Num Hdonors
1
Drug Likeness
0.463
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Molecule Weight
416.81
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
5beta-Stigmastan-3beta-ol, (24S)-387-80-4(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol24-ethylcoprostanol4736-91-8Q63409413
Molecular Weight
416.400
Molecular Formula
C29H52O
Molecular Formula
C29H52O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.529
Quantitative Estimate Of Drug Likeness（Qed）
0.463