Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4681
- Core Entity Id
- 8393
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
- Name En
- Pubchem Id
- 93040
- Smiles Canonical
- CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- AIFNAMVERSBWPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
- Isomeric Smiles
- CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 1.5022
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-6-methoxy-8-hydroxy-3,4-dihydro-isocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Mhmd-isocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Mhmd-isocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6803-02-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6803-02-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6-methoxy-3-methylisochroman-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6-methoxy-3-methylisochroman-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibiotic LL-N313a
Role
alias
Source
HERB_v2
Preferred
No
Name
Antibiotic LL-N313a
Role
alias
Source
itcmdb_public
Preferred
No
Name
LL-N313a
Role
alias
Source
HERB_v2
Preferred
No
Name
LL-N313a
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one3-methyl-6-methoxy-8-hydroxy-3,4-dihydro-isocoumarin6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin6-Mhmd-isocoumarin6803-02-78-Hydroxy-6-methoxy-3-methylisochroman-1-one8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-oneAntibiotic LL-N313aLL-N313a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008900
Npass
NPC3477
Tcmid
1457831659
Pub Chem
93040
Tcmbank
TCMBANKIN023408
Etcm Ingredient
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
Itcmdb Generated
ITX-INGREDIENT-5130567DF52D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
Mol Wt
208.213
Smiles
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
Mol Log P
1.5022
In Ch Ikey
AIFNAMVERSBWPS-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.71
Num Hacceptors
4
Isomeric Smiles
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
Canonical Smiles
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
Herb Alias Names
6803-02-76-Mhmd-isocoumarin8-Hydroxy-6-methoxy-3-methylisochroman-1-one6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-Antibiotic LL-N313aLL-N313a
Molecular Weight
208.070
Molecular Weight
208.21 g/mol
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.471
Quantitative Estimate Of Drug Likeness（Qed）
0.710