IngredientID 5322
(3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11(2h,10h)-dione
C30H46O3
Relationship Network
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Herb: 1Ingredient: 1Target: 7Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5322
- Core Entity Id
- 9104
- 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)-3,4,5,6,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11(2h,10h)-dione
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.7600
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 44.0028
- 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)-3,4,5,6,12,13,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene-7,11(2H,10H)-Dione
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)-3,4,5,6,12,13,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene-7,11(2H,10H)-Dione
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)-3,4,5,6,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11(2H,10H)-dione
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)-3,4,5,6,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11(2H,10H)-dione
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)-3,4,5,6,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11(2h,10h)-dione
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)-3,4,5,6,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11(2h,10h)-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009641
Tcmsp
MOL006332
Sym Map
SMIT07974
Tcmbank
TCMBANKIN022624
Etcm Ingredient
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11(2H,10H)-dione
Itcmdb Generated
ITX-INGREDIENT-6D733E7AB9F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
44.00276844.0027683344.003
Suppress
0
Molecule Weight
454.76
Molecular Weight
454.340
Molecular Weight
454.76
Molecular Formula
C30H46O3
Fda Maximum Daily Dose (Fdamdd)
0.157
Quantitative Estimate Of Drug Likeness（Qed）
0.471