IngredientID 3052
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
C21H20O6
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3052
- Core Entity Id
- 6581
- Source Entity Count
- 1
- Preferred Name
- 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
- Name En
- Pubchem Id
- 10090416
- Smiles Canonical
- CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- LCRIQVFKVCYUAO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
- Isomeric Smiles
- CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
- Cas Id
- Ob Score
- 59.6220
- Mol Logp
- 4.0490
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(2,4-Dihydroxyphenyl)-8-(1,1-Dimethylprop-2-Enyl)-7-Hydroxy-5-Methoxy-Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
125709-31-1
Role
alias
Source
HERB_v2
Preferred
No
Name
125709-31-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69100
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69100
Role
alias
Source
HERB_v2
Preferred
No
Name
KY5XP9AS2M
Role
alias
Source
HERB_v2
Preferred
No
Name
KY5XP9AS2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licoarylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Licoarylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4475780
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4475780
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-KY5XP9AS2M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KY5XP9AS2M
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
125709-31-12H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-2H-1-benzopyran-2-one3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-one3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-2-chromenone3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-chromen-2-oneCHEBI:69100KY5XP9AS2MLicoarylcoumarinSCHEMBL4475780UNII-KY5XP9AS2M
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007021
Npass
NPC71739
Tcmsp
MOL004849
Sym Map
SMIT06698
Pub Chem
10090416
Tcmbank
TCMBANKIN033153
Etcm Ingredient
3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin
Itcmdb Generated
ITX-INGREDIENT-BF6CC9E40244
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
Mol Wt
368.3850000000001
Mol Log P
4.049000000000004
Version
v1,v2
In Ch Ikey
LCRIQVFKVCYUAO-UHFFFAOYSA-N
Ob Score
59.62259.6224749859.622475
Suppress
0
Num Hdonors
3
Drug Likeness
0.474
Num Hacceptors
6
Isomeric Smiles
CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
Molecule Weight
368.41
Canonical Smiles
CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
Herb Alias Names
Licoarylcoumarin125709-31-1KY5XP9AS2MUNII-KY5XP9AS2M3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-oneCHEBI:691002H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-5-methoxy-2H-1-benzopyran-2-one3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-oneSCHEMBL4475780
Molecular Weight
368.130
Molecular Weight
368.41
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.763
Quantitative Estimate Of Drug Likeness（Qed）
0.474