ITCMDBv1
IngredientID 21296

Herbacetin 3,8,4'-trimethyl ether

C18H16O7

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21296
Core Entity Id
26857
Source Entity Count
1
Preferred Name
Herbacetin 3,8,4'-trimethyl ether
Name En
Pubchem Id
13916278
Smiles Canonical
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Molecular Formula
C18H16O7
Molecular Weight
344.3190
Inchikey
RXQVMRRNRHSOTC-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)15-18(24-3)14(21)13-11(19)8-12(20)16(23-2)17(13)25-15/h4-8,19-20H,1-3H3
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Cas Id
Ob Score
Mol Logp
2.8970
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.7510
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Herbacetin 3,8,4'-trimethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Herbacetin 3,8,4'-trimethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Herbacetin 3,8,4'-trimethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三角粉叶蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAO FEN YE JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Goldback Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1570-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1570-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,4'-Trimethylherbacetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,4'-Trimethylherbacetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methylprudomestin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methylprudomestin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3,4',8-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3,4',8-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3,8,4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3,8,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL349895
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL349895
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80552456
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80552456
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 5,7-dihydroxy-3,4',8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 5,7-dihydroxy-3,4',8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

三角粉叶蕨SAN JIAO FEN YE JUEGoldback Fern1570-09-83,8,4'-Trimethylherbacetin3-O-Methylprudomestin5,7-Dihydroxy-3,4',8-trimethoxyflavone5,7-Dihydroxy-3,8,4'-trimethoxyflavone5,7-Dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCHEMBL349895DTXSID80552456Flavone, 5,7-dihydroxy-3,4',8-trimethoxy-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029136
Npass
NPC237156
Tcmid
9422
Pub Chem
13916278
Tcmbank
TCMBANKIN045622

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)15-18(24-3)14(21)13-11(19)8-12(20)16(23-2)17(13)25-15/h4-8,19-20H,1-3H3
Mol Wt
344.319
Mol Log P
2.897000000000002
In Ch Ikey
RXQVMRRNRHSOTC-UHFFFAOYSA-N
Tcm Name
三角粉叶蕨
Tcm Name2
SAN JIAO FEN YE JUE
Mol2 Path
/TCM_database/2007_3d_all/09423.mol2
Reference
1521, 3850
Num Hdonors
2
Tcm Name En
Goldback Fern
Drug Likeness
0.751
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Herb Alias Names
5,7-Dihydroxy-3,4',8-trimethoxyflavone1570-09-85,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one3,8,4'-Trimethylherbacetin5,7-Dihydroxy-3,8,4'-trimethoxyflavoneFlavone, 5,7-dihydroxy-3,4',8-trimethoxy-5,7-Dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one3,8,4'-Trimethylherbacetin3-O-Methylprudomestin5,7-Dihydroxy-3,8,4'-trimethoxyflavoneCHEMBL349895DTXSID80552456
Molecular Weight
344.3 g/mol
Molecular Formula
C18H16O7
Num Rotatable Bonds
4