IngredientID 5268
(3r,8s,9s,10r,13r,14r,17s)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
C29H48O2
Relationship Network
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Herb: 1Ingredient: 1Target: 8Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5268
- Core Entity Id
- 9043
- Source Entity Count
- 1
- Preferred Name
- (3r,8s,9s,10r,13r,14r,17s)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7700
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 40.9270
- Mol Logp
- Num H Donors
- Num H Acceptors
- Num Rotatable Bonds
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,8S,9S,10R,13R,14R,17S)-17-((2S,5R)-5-Ethyl-6-Methylheptan-2-Yl)-3-Hydroxy-10,13-Dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-7(2H)-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,8S,9S,10R,13R,14R,17S)-17-((2S,5R)-5-Ethyl-6-Methylheptan-2-Yl)-3-Hydroxy-10,13-Dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-7(2H)-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,8S,9S,10R,13R,14R,17S)-17-((2S,5R)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,8S,9S,10R,13R,14R,17S)-17-((2S,5R)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,8s,9s,10r,13r,14r,17s)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,8s,9s,10r,13r,14r,17s)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009572
Tcmsp
MOL008563
Sym Map
SMIT09831
Tcmbank
TCMBANKIN004224
Etcm Ingredient
(3R,8S,9S,10R,13R,14R,17S)-17-((2S,5R)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Itcmdb Generated
ITX-INGREDIENT-3B52954F8F4F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
40.92740.92700840.92700834
Suppress
0
Molecule Weight
428.77
Molecular Weight
428.370
Molecular Weight
428.77
Molecular Formula
C29H48O2
Fda Maximum Daily Dose (Fdamdd)
0.494
Quantitative Estimate Of Drug Likeness（Qed）
0.485