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
- 20581
- Core Entity Id
- 26059
- Source Entity Count
- 1
- Preferred Name
- Gnetin
- Name En
- Pubchem Id
- 5471110
- Smiles Canonical
- COC1=CC=C(C=C1)C=CC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.2850
- Inchikey
- ILVCMPNWTZNQMO-NSCUHMNNSA-N
- Inchi
- InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.5943
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4173994
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4173994
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC708793
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC708793
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3674336
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3674336
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4173994NSC708793SCHEMBL3674336
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028233
Npass
NPC12633
Tcmid
8877
Pub Chem
5471110
Tcmbank
TCMBANKIN047843
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+
Mol Wt
254.285
Smiles
COC1=CC=C(C=C1)C=CC2=CC3=C(C=C2)OCO3
Mol Log P
3.594300000000003
In Ch Ikey
ILVCMPNWTZNQMO-NSCUHMNNSA-N
Mol2 Path
/TCM_database/2007_3d_all/08878.mol2
Reference
1521
Num Hdonors
0
Drug Likeness
0.783
Num Hacceptors
3
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)OCO3
Canonical Smiles
COC1=CC=C(C=C1)C=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
NSC708793SCHEMBL3674336CHEMBL4173994NSC-708793
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Num Rotatable Bonds
3