Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36464
- Core Entity Id
- 43724
- Source Entity Count
- 1
- Preferred Name
- Vincathicine
- Name En
- Pubchem Id
- 101285925
- Smiles Canonical
- CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
- Molecular Formula
- C46H56N4O9
- Molecular Weight
- 808.9730
- Inchikey
- AYFGUFZGUHLVPW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3
- Isomeric Smiles
- CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5727
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincathicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincathicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincathicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vincathicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10',16'-Didehydro-9',10'-dihydro-3',9'-cyclovincaleukoblastine
Role
alias
Source
HERB_v2
Preferred
No
Name
10',16'-Didehydro-9',10'-dihydro-3',9'-cyclovincaleukoblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
57665-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
57665-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20973262
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20973262
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10',16'-Didehydro-9',10'-dihydro-3',9'-cyclovincaleukoblastine57665-10-8DTXSID20973262methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047944
Tcmid
22475
Tcm Id
18424217
Pub Chem
101285925198365
Tcmbank
TCMBANKIN032231
Etcm Ingredient
Vincathicine
Itcmdb Generated
ITX-INGREDIENT-8C589E5DC2F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3
Mol Wt
808.9730000000002
Smiles
CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Mol Log P
3.572700000000003
In Ch Ikey
AYFGUFZGUHLVPW-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.239
Num Hacceptors
13
Isomeric Smiles
CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Canonical Smiles
CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Herb Alias Names
57665-10-8methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylatemethyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo(13.3.1.04,12.04,16.05,10)nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,13-tetraene-10-carboxylateDTXSID2097326210',16'-Didehydro-9',10'-dihydro-3',9'-cyclovincaleukoblastine
Molecular Weight
808.400
Molecular Weight
809 g/mol
Molecular Formula
C46H56N4O9
Molecular Formula
C46H56N4O9
Molecular Formula
C46H56N4O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.239