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
- 36336
- Core Entity Id
- 43582
- Source Entity Count
- 1
- Preferred Name
- Venacarpine a
- Name En
- Pubchem Id
- 21579238
- Smiles Canonical
- COC(=O)C1=CC23CCC14C5(C2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7
- Molecular Formula
- C22H22N2O4
- Molecular Weight
- 378.4280
- Inchikey
- IFJMJHZFUMYZHD-DXBBTUNJSA-N
- Inchi
- InChI=1S/C22H22N2O4/c1-26-18(25)14-11-20-5-2-9-24-10-8-21(19(20)24)13-3-4-15-17(28-12-27-15)16(13)23-22(14,21)7-6-20/h2-5,11,19,23H,6-10,12H2,1H3/t19-,20+,21+,22+/m0/s1
- Isomeric Smiles
- COC(=O)C1=C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7
- Cas Id
- Ob Score
- Mol Logp
- 2.3547
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Venacarpine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Venacarpine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
venacarpine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047787
Tcmid
22356
Pub Chem
21579238
Tcmbank
TCMBANKIN039023
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22N2O4/c1-26-18(25)14-11-20-5-2-9-24-10-8-21(19(20)24)13-3-4-15-17(28-12-27-15)16(13)23-22(14,21)7-6-20/h2-5,11,19,23H,6-10,12H2,1H3/t19-,20+,21+,22+/m0/s1
Mol Wt
378.4280000000001
Smiles
COC(=O)C1=CC23CCC14C5(C2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7
Mol Log P
2.3547
In Ch Ikey
IFJMJHZFUMYZHD-DXBBTUNJSA-N
Mol2 Path
/TCM_database/2007_3d_all/22372.mol2
Reference
3830
Num Hdonors
1
Drug Likeness
0.598
Num Hacceptors
6
Isomeric Smiles
COC(=O)C1=C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7
Canonical Smiles
COC(=O)C1=CC23CCC14C5(C2N(CC5)CC=C3)C6=C(N4)C7=C(C=C6)OCO7
Molecular Formula
C22H22N2O4
Molecular Formula
C22H22N2O4
Num Rotatable Bonds
1