ITCMDBv1
IngredientID 13923

Catharanthamine

C46H56N4O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 1Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13923
Core Entity Id
18645
Source Entity Count
1
Preferred Name
Catharanthamine
Name En
Pubchem Id
156951
Smiles Canonical
CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Molecular Formula
C46H56N4O9
Molecular Weight
808.9730
Inchikey
KMWVJRBQGMUMID-UHFFFAOYSA-N
Inchi
InChI=1S/C46H56N4O9/c1-8-42-23-27-24-49(25-42)19-15-29-28-13-10-11-14-32(28)47-35(29)45(36(27)59-42,40(52)56-6)31-21-30-33(22-34(31)55-5)48(4)38-44(30)17-20-50-18-12-16-43(9-2,37(44)50)39(58-26(3)51)46(38,54)41(53)57-7/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3
Isomeric Smiles
CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Cas Id
78779-58-5
Ob Score
12.5310
Mol Logp
4.0073
Num H Donors
2
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Catharanthamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catharanthamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Catharanthamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catharanthamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catharanthamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
78779-58-5
Role
alias
Source
HERB_v2
Preferred
No
Name
78779-58-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 304422
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 304422
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-268275
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-268275
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
catharanthamine
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

78779-58-5NSC 304422NSC-268275Vincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)-methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas
78779-58-5
Herb
HBIN019953
Tcmid
3320
Tcmsp
MOL009148MOL012975
Sym Map
SMIT10317SMIT14605
Tcm Id
21057245365842
Pub Chem
156951327791
Tcmbank
TCMBANKIN036149
Etcm Ingredient
Catharanthamine
Itcmdb Generated
ITX-INGREDIENT-8AB230C0F498

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H56N4O9/c1-8-42-23-27-24-49(25-42)19-15-29-28-13-10-11-14-32(28)47-35(29)45(36(27)59-42,40(52)56-6)31-21-30-33(22-34(31)55-5)48(4)38-44(30)17-20-50-18-12-16-43(9-2,37(44)50)39(58-26(3)51)46(38,54)41(53)57-7/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3
Mol Wt
808.9730000000002
Cas Id
78779-58-5
Smiles
CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Mol Log P
4.007300000000004
Version
v1,v2
In Ch Ikey
KMWVJRBQGMUMID-UHFFFAOYSA-N
Ob Score
12.53112.53112312.53112321
Suppress
1
Num Hdonors
2
Drug Likeness
0.203
Num Hacceptors
12
Isomeric Smiles
CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Molecule Weight
809.06
Canonical Smiles
CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Herb Alias Names
78779-58-5NSC 304422methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylateVincaleukoblastine, 4'-deoxy-1',4'-epoxy-, (1'beta)-NSC-268275methyl 4-(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,13-tetraen-4-yl)-1-ethyl-2-oxa-6,16-diazapentacyclo(14.3.1.03,18.05,13.07,12)icosa-5(13),7,9,11-tetraene-4-carboxylate
Molecular Weight
808.400
Molecular Weight
808.96
Molecule Formula
C46H56N4O9
Molecular Formula
C46H56N4O9
Molecular Formula
C46H56N4O9
Molecular Formula
C46H56N4O9
Num Rotatable Bonds
7
Link Ingredient Id
10317.0
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.203