IngredientID 5321
(3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
C30H48O2
Relationship Network
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Herb: 1Ingredient: 1Target: 10Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5321
- Core Entity Id
- 9103
- Source Entity Count
- 1
- Preferred Name
- (3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7800
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 14.6250
- 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
(3S,4S,5R,10S,13R,14R,17R)-3-Hydroxy-4,10,13,14-Tetramethyl-17-((R)-6-Methyl-5-Methyleneheptan-2-Yl)-3,4,5,6,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-7(2H)-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,4S,5R,10S,13R,14R,17R)-3-Hydroxy-4,10,13,14-Tetramethyl-17-((R)-6-Methyl-5-Methyleneheptan-2-Yl)-3,4,5,6,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-7(2H)-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-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
HBIN009640
Tcmsp
MOL006335
Sym Map
SMIT07977
Tcmbank
TCMBANKIN024848
Etcm Ingredient
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one
Itcmdb Generated
ITX-INGREDIENT-49DF54C64727
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
14.62514.6254756814.625476
Suppress
0
Molecule Weight
440.78
Molecular Weight
440.370
Molecular Weight
440.78
Molecular Formula
C30H48O2
Fda Maximum Daily Dose (Fdamdd)
0.098
Quantitative Estimate Of Drug Likeness（Qed）
0.449