ITCMDBv1
IngredientID 6652

5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone

C18H16O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6652
Core Entity Id
10572
Source Entity Count
1
Preferred Name
5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone
Name En
Pubchem Id
12443122
Smiles Canonical
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O
Molecular Formula
C18H16O8
Molecular Weight
360.3180
Inchikey
XRHHDQSPFPQKMS-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O
Cas Id
Ob Score
Mol Logp
2.6026
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.6500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5,7,4'-Trihydroxy-6,8,3'-trimethoxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5,7-Trihydroxy-3',6,8-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxy-3',6,8-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4281-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4281-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479233
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479233
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthocubanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthocubanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthokubanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthokubanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
N9B4S6SPF5
Role
alias
Source
HERB_v2
Preferred
No
Name
N9B4S6SPF5
Role
alias
Source
itcmdb_public
Preferred
No
Name
SUDACHITIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SUDACHITIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sudachinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sudachinin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4',5,7-Trihydroxy-3',6,8-trimethoxyflavone4281-28-15,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-oneCHEMBL479233MenthocubanoneMenthokubanoneN9B4S6SPF5SUDACHITINSudachinin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011221
Npass
NPC4455
Tcmid
21842
Pub Chem
12443122
Tcmbank
TCMBANKIN039258
Etcm Ingredient
5,7,4'-Trihydroxy-6,8,3'-trimethoxy flavone
Itcmdb Generated
ITX-INGREDIENT-A82BCDB5E258

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
Mol Wt
360.318
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O
Mol Log P
2.602600000000001
In Ch Ikey
XRHHDQSPFPQKMS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21858.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.65
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O
Herb Alias Names
SUDACHITINMenthokubanoneMenthocubanone4281-28-14',5,7-Trihydroxy-3',6,8-trimethoxyflavone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-oneSudachininN9B4S6SPF5CHEMBL479233
Molecular Weight
360.080
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.089
Quantitative Estimate Of Drug Likeness（Qed）
0.650