IngredientID 50306
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-Tetrahydroxy-10,13-Dimethyl-17-[(1R,2R,4S)-1,2,4-Trihydroxy-1,5-Dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One
C27H44O8
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50306
- Core Entity Id
- 93317
- Source Entity Count
- 1
- Preferred Name
- (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-Tetrahydroxy-10,13-Dimethyl-17-[(1R,2R,4S)-1,2,4-Trihydroxy-1,5-Dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C27H44O8
- Molecular Weight
- 496.6300
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- 137476-71-2
- Ob Score
- 2.7726
- 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
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-Tetrahydroxy-10,13-Dimethyl-17-[(1R,2R,4S)-1,2,4-Trihydroxy-1,5-Dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006683
Tcmbank
TCMBANKIN034308
Etcm Ingredient
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Itcmdb Generated
ITX-INGREDIENT-A0009CBAFFDE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
2.7725732.772573066
Suppress
0
Molecule Weight
496.71
Molecular Weight
496.300
Molecular Weight
496.63
Molecular Formula
C27H44O8
Molecular Formula
C27H44O8
Fda Maximum Daily Dose (Fdamdd)
0.734
Quantitative Estimate Of Drug Likeness（Qed）
0.276