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
- 30892
- Core Entity Id
- 37521
- Source Entity Count
- 1
- Preferred Name
- Pseuduvarine a
- Name En
- Pubchem Id
- 53349825
- Smiles Canonical
- COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)N)OC
- Molecular Formula
- C18H14N2O4
- Molecular Weight
- 322.3200
- Inchikey
- MOPQXOKPRKUOGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)17(16)24-2)15(21)18(22)20-10/h3-7H,19H2,1-2H3,(H,20,22)
- Isomeric Smiles
- COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)N)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7272
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseuduvarine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseuduvarine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseuduvarine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041088
Tcmid
35601
Pub Chem
53349825
Tcmbank
TCMBANKIN033492
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)17(16)24-2)15(21)18(22)20-10/h3-7H,19H2,1-2H3,(H,20,22)
Mol Wt
322.3200000000001
Smiles
COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)N)OC
Mol Log P
2.727200000000001
In Ch Ikey
MOPQXOKPRKUOGM-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.43
Num Hacceptors
5
Isomeric Smiles
COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)N)OC
Canonical Smiles
COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)N)OC
Molecular Weight
322.3 g/mol
Molecular Formula
C18H14N2O4
Molecular Formula
C18H14N2O4
Num Rotatable Bonds
2