Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36457
- Core Entity Id
- 43716
- Source Entity Count
- 1
- Preferred Name
- Vinamidine
- Name En
- Pubchem Id
- 44374142
- Smiles Canonical
- CCC(=O)CC1CC(C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
- Molecular Formula
- C46H56N4O10
- Molecular Weight
- 824.9720
- Inchikey
- AQXVANXWKSPKMX-RSAMFGMZSA-N
- Inchi
- InChI=1S/C46H56N4O10/c1-8-29(53)21-28-24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,26,28,38-40,47,56H,8-9,15,17-21,24-25H2,1-7H3/t28-,38-,39+,40+,43+,44+,45-,46+/m0/s1
- Isomeric Smiles
- CCC(=O)C[C@H]1C[C@@](C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9717
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vinamidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vinamidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vinamidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vinamidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',19'-Secovincaleukoblastine, 4'-deoxy-3',19'-dioxo-, (4'sigma,18'sigma)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2',19'-Secovincaleukoblastine, 4'-deoxy-3',19'-dioxo-, (4'sigma,18'sigma)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
58511-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
58511-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL436242
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL436242
Role
alias
Source
HERB_v2
Preferred
No
Name
Catharinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Catharinine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',19'-Secovincaleukoblastine, 4'-deoxy-3',19'-dioxo-, (4'sigma,18'sigma)-58511-83-4CHEMBL436242Catharinine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047935
Tcmid
22470
Pub Chem
44374142
Tcmbank
TCMBANKIN010423
Etcm Ingredient
Vinamidine
Itcmdb Generated
ITX-INGREDIENT-10CD6412C58F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H56N4O10/c1-8-29(53)21-28-24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,26,28,38-40,47,56H,8-9,15,17-21,24-25H2,1-7H3/t28-,38-,39+,40+,43+,44+,45-,46+/m0/s1
Mol Wt
824.9720000000001
Smiles
CCC(=O)CC1CC(C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Mol Log P
3.971700000000004
In Ch Ikey
AQXVANXWKSPKMX-RSAMFGMZSA-N
Num Hdonors
2
Drug Likeness
0.131
Num Hacceptors
12
Isomeric Smiles
CCC(=O)C[C@H]1C[C@@](C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Canonical Smiles
CCC(=O)CC1CC(C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Herb Alias Names
Catharinine58511-83-42',19'-Secovincaleukoblastine, 4'-deoxy-3',19'-dioxo-, (4'sigma,18'sigma)-CHEMBL436242
Molecular Weight
798.420
Molecular Weight
825 g/mol
Molecular Formula
C45H58N4O9
Molecular Formula
C46H56N4O10
Molecular Formula
C46H56N4O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.180