ITCMDBv1
IngredientID 8584

7-oxostigmasterol

C29H46O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8584
Core Entity Id
12710
Source Entity Count
1
Preferred Name
7-oxostigmasterol
Name En
Pubchem Id
12044013
Smiles Canonical
CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula
C29H46O2
Molecular Weight
426.6850
Inchikey
UKMCCFHULJHJNS-RVFLFKIDSA-N
Inchi
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
36449-99-7
Ob Score
Mol Logp
6.9798
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4810
Polar Surface Area
37.0000
Molecular Volume
336.0000
Alogp
7.0000

Names

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

Name
7-oxostigmasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-oxostigmasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-oxostigmasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-oxostigmasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
36449-99-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
36449-99-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191553
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191553
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2376389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2376389
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401316179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401316179
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13833044
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13833044
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasta-5,22-dien-3.beta.-ol-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-5,22-dien-3.beta.-ol-3-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-one(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one36449-99-7CHEBI:191553CHEMBL2376389DTXSID401316179SCHEMBL13833044Stigmasta-5,22-dien-3.beta.-ol-3-one

Cross References

Trusted external identifiers retained for this final record.

Cas
36449-99-7
Herb
HBIN013446
Npass
NPC58063
Tcm Id
7423
Pub Chem
12044013
Tcmbank
TCMBANKIN037898
Etcm Ingredient
7-oxostigmasterol
Itcmdb Generated
ITX-INGREDIENT-EA8C77FA4D28

Attributes

Merged source attributes and domain-specific metadata.

Alog P
7
In Ch I
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Mol Wt
426.6850000000002
Cas Id
36449-99-7
Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
37 Flag
37
C Count
29
Mol Log P
6.979800000000009
N Count
0
O Count
2
P Count
0
S Count
0
In Ch Ikey
UKMCCFHULJHJNS-RVFLFKIDSA-N
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/7-oxostigmasterol.mol2
Num Hdonors
1
Num H Donors
1
Drug Likeness
0.481
Num Hacceptors
2
Isomeric Smiles
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Num H Acceptors
2
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one(3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-oneCHEMBL2376389SCHEMBL13833044CHEBI:191553DTXSID40131617936449-99-7Stigmasta-5,22-dien-3.beta.-ol-3-one(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Molecular Weight
426.350
Molecular Volume
336
Molecular Weight
426.67
Molecular Formula
C29H46O2
Molecular Formula
C29H46O2
Molecular Formula
C29H46O2
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.481