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
- 5354
- Core Entity Id
- 9140
- Source Entity Count
- 1
- Preferred Name
- (3s)-6,8-dihydroxy-3-phenyl-3,4-dihydro-iso-coumarin
- Name En
- Pubchem Id
- 10400162
- Smiles Canonical
- C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.2570
- Inchikey
- OXRQIQYOXIHFBQ-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1
- Isomeric Smiles
- C1[C@H](OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.5520
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S)-6,8-Dihydroxy-3-Phenyl-3,4-Dihydro-iso-coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydro-iso-coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydro-iso-coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4094049
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4094049
Role
alias
Source
itcmdb_public
Preferred
No
Name
Montroumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Montroumarin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarinCHEMBL4094049Montroumarin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009677
Npass
NPC245234
Tcmid
41357
Pub Chem
10400162
Tcmbank
TCMBANKIN021179
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1
Mol Wt
256.257
Smiles
C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3
Mol Log P
2.552000000000001
In Ch Ikey
OXRQIQYOXIHFBQ-ZDUSSCGKSA-N
Num Hdonors
2
Drug Likeness
0.769
Num Hacceptors
4
Isomeric Smiles
C1[C@H](OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3
Canonical Smiles
C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3
Herb Alias Names
Montroumarin(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-oneCHEMBL4094049(3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarin
Molecular Weight
256.25 g/mol
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
1