Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3508
- Core Entity Id
- 7085
- Source Entity Count
- 1
- Preferred Name
- 3,5,7,3',4'-pentamethoxyflavone
- Name En
- Pubchem Id
- 97332
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- ALGDHWVALRSLBT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5030
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,7,3',4'-pentamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7,3',4'-pentamethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,7,3',4'-pentamethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1247-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1247-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,7-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-115922
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-115922
Role
alias
Source
HERB_v2
Preferred
No
Name
Penta-O-methylquercitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Penta-O-methylquercitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentamethoxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentamethoxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentamethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentamethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin pentamethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin pentamethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3,5,7,3',4'-pentamethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3,5,7,3',4'-pentamethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1247-97-82-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one3,3',4',5,7-PentamethoxyflavoneNSC-115922Penta-O-methylquercitinPentamethoxyquercetinPentamethylquercetinQuercetin pentamethyl etherQuercetin-3,5,7,3',4'-pentamethyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007567
Npass
NPC310259
Tcmid
16854
Pub Chem
97332
Tcmbank
TCMBANKIN047869
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3
Mol Wt
372.3730000000001
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Mol Log P
3.503000000000001
In Ch Ikey
ALGDHWVALRSLBT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16867.mol2
Reference
1555
Num Hdonors
0
Drug Likeness
0.655
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Herb Alias Names
Quercetin pentamethyl ether1247-97-8PentamethylquercetinQuercetin-3,5,7,3',4'-pentamethyl etherPentamethoxyquercetinPenta-O-methylquercitin2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one3,3',4',5,7-PentamethoxyflavoneNSC-115922
Molecular Weight
372.4 g/mol
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
6