Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3500
- Core Entity Id
- 7076
- Source Entity Count
- 1
- Preferred Name
- 3,5,6,8,3',4',5'-heptamethoxy flavone
- Name En
- Pubchem Id
- 13983766
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC
- Molecular Formula
- C22H24O9
- Molecular Weight
- 432.4250
- Inchikey
- GXRYWFOWADTLRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H24O9/c1-24-12-8-11(9-13(25-2)19(12)28-5)18-22(30-7)17(23)16-20(29-6)14(26-3)10-15(27-4)21(16)31-18/h8-10H,1-7H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5202
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,6,8,3',4',5'-Heptamethoxy Flavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5,6,8,3',4',5'-Heptamethoxy Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5,6,8,3',4',5'-Heptamethoxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,6,8,3',4',5'-heptamethoxy flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,6,8,3',4',5'-heptamethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,6,8,3',4',5'-heptamethoxy flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,6,8,3',4',5'-heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,8,3',4',5'-heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,6,8,3',4',5'-heptamethoxyflavone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007555
Tcmid
9403
Sym Map
SMIT21018
Pub Chem
13983766
Tcmbank
TCMBANKIN049158
Etcm Ingredient
3,5,6,8,3',4',5'-Heptamethoxy flavone
Itcmdb Generated
ITX-INGREDIENT-8605AA35FD6DITX-INGREDIENT-99AA8574D0C8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H24O9/c1-24-12-8-11(9-13(25-2)19(12)28-5)18-22(30-7)17(23)16-20(29-6)14(26-3)10-15(27-4)21(16)31-18/h8-10H,1-7H3
Mol Wt
432.4250000000002
Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC
Mol Log P
3.520200000000002
Version
v2
In Ch Ikey
GXRYWFOWADTLRN-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09404.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.53
Num Hacceptors
9
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC
Herb Alias Names
3,5,6,8,3',4',5'-heptamethoxyflavone
Molecular Weight
432.140
Molecular Weight
432.4 g/mol
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.530