Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4680
- Core Entity Id
- 8392
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
- Name En
- Pubchem Id
- 16757192
- Smiles Canonical
- CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- WGUHOBJSLARYHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
- Isomeric Smiles
- CC1CC2=C(C(=CC(=C2)O)OC)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-hydroxy-8-methoxy-3,4-dihydroisocoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
944711-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
944711-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001199
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001199
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734054
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734054
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-002550
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-002550
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxm0_000188
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxm0_000188
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169582-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169582-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169582-02
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169582-02
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097104
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00097104
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one944711-09-5ACon1_001199AKOS040734054Compound NP-002550MEGxm0_000188NCGC00169582-01NCGC00169582-02NS00097104
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008899
Npass
NPC215600
Tcmid
41114
Pub Chem
16757192
Tcmbank
TCMBANKIN018116
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
Mol Wt
208.213
Smiles
CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
Mol Log P
1.5022
In Ch Ikey
WGUHOBJSLARYHD-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.71
Num Hacceptors
4
Isomeric Smiles
CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
Canonical Smiles
CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
Herb Alias Names
944711-09-56-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-oneCompound NP-002550MEGxm0_000188ACon1_001199AKOS040734054NCGC00169582-01NCGC00169582-02NS00097104
Molecular Weight
208.21 g/mol
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
1