ITCMDBv1
IngredientID 9001

(8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H46O

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Herb: 2Ingredient: 1Target: 5Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9001
Core Entity Id
13171
Source Entity Count
1
Preferred Name
(8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Name En
Pubchem Id
14807783
Smiles Canonical
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C
Molecular Formula
C29H46O
Molecular Weight
410.6860
Inchikey
XWDAKKDQJHVMKG-LPJPOILFSA-N
Inchi
InChI=1S/C29H46O/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/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,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]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C
Cas Id
6869-99-4
Ob Score
45.4046
Mol Logp
8.0090
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL307549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL307549
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63396025
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63396025
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasterone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneCHEMBL307549Q63396025Stigmasterone

Cross References

Trusted external identifiers retained for this final record.

Cas
6869-99-4
Herb
HBIN013905
Tcmsp
MOL008407
Sym Map
SMIT09705
Pub Chem
14807783
Tcmbank
TCMBANKIN002631
Etcm Ingredient
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Itcmdb Generated
ITX-INGREDIENT-1E854E5E27DF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H46O/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/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
410.6860000000003
Cas Id
6869-99-4
Mol Log P
8.00900000000001
Version
v1,v2
In Ch Ikey
XWDAKKDQJHVMKG-LPJPOILFSA-N
Ob Score
45.40461545.4046152645.405
Suppress
0
Num Hdonors
0
Drug Likeness
0.419
Num Hacceptors
1
Isomeric Smiles
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C
Molecule Weight
410.75
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C
Herb Alias Names
CHEMBL307549StigmasteroneQ63396025
Molecular Weight
410.350
Molecular Weight
414.71
Molecular Formula
C29H46O
Molecular Formula
C29H50O
Molecular Formula
C29H46O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.371
Quantitative Estimate Of Drug Likeness（Qed）
0.419