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
- 3293
- Core Entity Id
- 6846
- Source Entity Count
- 1
- Preferred Name
- 3,4,5-trimethyl-6-methoxy-8-hydroxyisocoumarin
- Name En
- Pubchem Id
- 168059147
- Smiles Canonical
- CC1=C(OC(=O)C2=C1C(=C(C=C2O)OC)C)C
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- DNNCDAUXXXSIRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O4/c1-6-8(3)17-13(15)12-9(14)5-10(16-4)7(2)11(6)12/h5,14H,1-4H3
- Isomeric Smiles
- CC1=C(OC(=O)C2=C1C(=C(C=C2O)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4325
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,5-trimethyl-6-methoxy-8-hydroxyisocoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-trimethyl-6-methoxy-8-hydroxyisocoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,5-trimethyl-6-methoxy-8-hydroxyisocoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007308
Tcmid
41195
Pub Chem
168059147
Tcmbank
TCMBANKIN016923
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O4/c1-6-8(3)17-13(15)12-9(14)5-10(16-4)7(2)11(6)12/h5,14H,1-4H3
Mol Wt
234.251
Mol Log P
2.432460000000001
In Ch Ikey
DNNCDAUXXXSIRG-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.823
Num Hacceptors
4
Isomeric Smiles
CC1=C(OC(=O)C2=C1C(=C(C=C2O)OC)C)C
Canonical Smiles
CC1=C(OC(=O)C2=C1C(=C(C=C2O)OC)C)C
Molecular Formula
C13H14O4
Num Rotatable Bonds
1