IngredientID 1991
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
C19H20O2
Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1991
- Core Entity Id
- 5401
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
- Name En
- Pubchem Id
- 85659820
- Smiles Canonical
- CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
- Molecular Formula
- C19H20O2
- Molecular Weight
- 280.3670
- Inchikey
- ASPGVMKWVGOUOW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O2/c1-5-13-10-18(21-4)12(3)15-7-6-14-11(2)17(20)9-8-16(14)19(13)15/h5,8-10,20H,1,6-7H2,2-4H3
- Isomeric Smiles
- CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
- Cas Id
- Ob Score
- 43.4890
- Mol Logp
- 4.4262
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxy-7-Methoxy-1,8-Dimethyl-5-Ethenyl-9,10-Dihydrophenanthrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-7-Methoxy-1,8-Dimethyl-5-Ethenyl-9,10-Dihydrophenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005772
Tcmsp
MOL007918
Sym Map
SMIT09268
Pub Chem
85659820
Tcmbank
TCMBANKIN031614
Etcm Ingredient
2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene
Itcmdb Generated
ITX-INGREDIENT-3FCC30E2899E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H20O2/c1-5-13-10-18(21-4)12(3)15-7-6-14-11(2)17(20)9-8-16(14)19(13)15/h5,8-10,20H,1,6-7H2,2-4H3
Mol Wt
280.367
Mol Log P
4.426240000000005
Version
v1,v2
In Ch Ikey
ASPGVMKWVGOUOW-UHFFFAOYSA-N
Ob Score
43.48943.4890579343.489058
Suppress
0
Num Hdonors
1
Drug Likeness
0.882
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
Molecule Weight
280.39
Canonical Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=C)O
Molecular Weight
280.150
Molecular Weight
280.39
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.594
Quantitative Estimate Of Drug Likeness（Qed）
0.882