Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8555
- Core Entity Id
- 12678
- Source Entity Count
- 1
- Preferred Name
- 7-o-methylluteone
- Name En
- Pubchem Id
- 441251
- Smiles Canonical
- CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- AZPLXDBZIQMMMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0941
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-O-methylluteone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-o-methylluteone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-o-methylluteone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylluteone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
122290-50-0
Role
alias
Source
HERB_v2
Preferred
No
Name
122290-50-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27430
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27430
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3809337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3809337
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331568
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331568
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST6SCG8ZUC
Role
alias
Source
HERB_v2
Preferred
No
Name
ST6SCG8ZUC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ST6SCG8ZUC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ST6SCG8ZUC
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
122290-50-03-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-CHEBI:27430CHEMBL3809337DTXSID00331568ST6SCG8ZUCUNII-ST6SCG8ZUC
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013415
Npass
NPC26051
Tcmid
14560
Pub Chem
441251
Tcmbank
TCMBANKIN042274
Etcm Ingredient
7-O-methylluteone
Itcmdb Generated
ITX-INGREDIENT-39DB95F9B3FE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
Mol Wt
368.3850000000001
Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
Mol Log P
4.094100000000004
In Ch Ikey
AZPLXDBZIQMMMT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14568.mol2
Reference
3387
Num Hdonors
3
Drug Likeness
0.6
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
Herb Alias Names
122290-50-0ST6SCG8ZUC3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-oneUNII-ST6SCG8ZUCCHEMBL3809337CHEBI:27430DTXSID003315683-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-
Molecular Weight
368.130
Molecular Weight
368.4 g/mol
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.149
Quantitative Estimate Of Drug Likeness（Qed）
0.600