IngredientID 39447
(1e,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
C20H18O6
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 24Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39447
- Core Entity Id
- 73685
- Source Entity Count
- 1
- Preferred Name
- (1e,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
- Name En
- Pubchem Id
- 124629300
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- FFRFJIZJLZXEJX-PORYWJCVSA-N
- Inchi
- InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2-,7-3-
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C\C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
- Cas Id
- Ob Score
- 1.9567
- Mol Logp
- 3.0669
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1E,6E)-1-(4-Hydroxy-3-Methoxyphenyl)-7-(3,4-Dihydroxy Phenyl)-1,6-Heptadiene-3,5-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1E,6E)-1-(4-Hydroxy-3-Methoxyphenyl)-7-(3,4-Dihydroxy Phenyl)-1,6-Heptadiene-3,5-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1e,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1e,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002506
Tcmsp
MOL004236
Sym Map
SMIT06192
Pub Chem
124629300
Tcmbank
TCMBANKIN024733
Etcm Ingredient
(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Itcmdb Generated
ITX-INGREDIENT-8C7FCA986636
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2-,7-3-
Mol Wt
354.358
Mol Log P
3.066900000000004
Version
v1,v2
In Ch Ikey
FFRFJIZJLZXEJX-PORYWJCVSA-N
Ob Score
1.9566628531.9566631.957
Suppress
0
Num Hdonors
3
Drug Likeness
0.401
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C\C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
Molecule Weight
354.38
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O
Molecular Weight
354.110
Molecular Weight
354.38
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.725
Quantitative Estimate Of Drug Likeness（Qed）
0.401