IngredientID 8415
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
C18H16O3
Relationship Network
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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8415
- Core Entity Id
- 12523
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
- Name En
- Pubchem Id
- 9993796
- Smiles Canonical
- CC1=C(C=CC2=C1CCC3=C(C=CC(=C32)C=C)C(=O)O)O
- Molecular Formula
- C18H16O3
- Molecular Weight
- 280.3230
- Inchikey
- ANNWAJFLVFSWGC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O3/c1-3-11-4-5-15(18(20)21)14-7-6-12-10(2)16(19)9-8-13(12)17(11)14/h3-5,8-9,19H,1,6-7H2,2H3,(H,20,21)
- Isomeric Smiles
- CC1=C(C=CC2=C1CCC3=C(C=CC(=C32)C=C)C(=O)O)O
- Cas Id
- Ob Score
- 56.9910
- Mol Logp
- 3.8074
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-8-Methyl-4-Vinyl-9,10-Dihydrophenanthrene-1-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-1-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013261
Npass
NPC261247
Tcmid
9893
Tcmsp
MOL006149
Sym Map
SMIT07810SMIT15817
Pub Chem
9993796
Tcmbank
TCMBANKIN033430
Etcm Ingredient
7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-ACBC1DE600DF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H16O3/c1-3-11-4-5-15(18(20)21)14-7-6-12-10(2)16(19)9-8-13(12)17(11)14/h3-5,8-9,19H,1,6-7H2,2H3,(H,20,21)
Mol Wt
280.323
Mol Log P
3.807420000000004
Version
v1,v2
In Ch Ikey
ANNWAJFLVFSWGC-UHFFFAOYSA-N
Ob Score
56.99156.991488556.991489
Suppress
0
Num Hdonors
2
Drug Likeness
0.879
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=C(C=CC(=C32)C=C)C(=O)O)O
Molecule Weight
278.32
Canonical Smiles
CC1=C(C=CC2=C1CCC3=C(C=CC(=C32)C=C)C(=O)O)O
Molecular Weight
280.110
Molecular Weight
278.32
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.091
Quantitative Estimate Of Drug Likeness（Qed）
0.879