ITCMDBv1
IngredientID 36460

Vinblastine

C46H58N4O9

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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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Trial: 9Herb: 2Ingredient: 1Reference: 3Target: 13Links: 27
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36460
Core Entity Id
43719
Source Entity Count
1
Preferred Name
Vinblastine
Name En
Pubchem Id
100925385
Smiles Canonical
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Molecular Formula
C46H58N4O9
Molecular Weight
810.9890
Inchikey
JXLYSJRDGCGARV-CFWMRBGOSA-N
Inchi
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1
Isomeric Smiles
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Cas Id
865-21-4
Ob Score
Mol Logp
3.9909
Num H Donors
3
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.1800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Leurosidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leurosidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leurosidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leurosidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vinblastine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vinblastine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vinblastine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincaleukoblastine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vincaleukoblastine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincovalinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vincovalinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vinblastine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vincaleukoblastine;vinblastine;leurosidine;vincovalinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
865-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
865-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09218
Role
alias
Source
HERB_v2
Preferred
No
Name
C09218
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6429
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6429
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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
Name
NS00094493
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094493
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nincaluicolflastine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nincaluicolflastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107203
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107203
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rozevin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rozevin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL153952
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL153952
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinblastin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinblastin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinblastina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinblastina
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinblastinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinblastinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincaleucoblastin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincaleucoblastin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincaleukoblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincaleukoblastine
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincoblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincoblastine
Role
alias
Source
HERB_v2
Preferred
No
Name
vinblastine
Role
alias
Source
TCMBank
Preferred
No
Name
vinblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
vinblastine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

LeurosidineVincaleukoblastineVincovalininevincaleukoblastine;vinblastine;leurosidine;vincovalinine长春花CHANG CHUN HUAMadagascar Periwinkle865-21-4C09218CHEBI:6429Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-carboxylateNS00094493NincaluicolflastineQ27107203RozevinSCHEMBL153952VinblastinVinblastinaVinblastinumVincaleucoblastinVincoblastine

Cross References

Trusted external identifiers retained for this final record.

Cas
865-21-4
Herb
HBIN033029HBIN047936HBIN047940HBIN047953
Npass
NPC104381NPC237901
Tcmid
12727224713289934378
Tcm Id
1892317024211242123017
Pub Chem
100925385133126830133423823887442110
Tcmbank
TCMBANKIN000113TCMBANKIN056349TCMBANKIN060725
Drug Bank
DB00570
Etcm Ingredient
LeurosidineVinblastine
Itcmdb Generated
ITX-INGREDIENT-06F866A6B58FITX-INGREDIENT-2424E66830C2ITX-INGREDIENT-85F90852EB02

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45-,46+/m1/s1InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Mol Wt
810.9890000000001
Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)Oc12c(c(C([H])([H])C([H])([H])N3C([H])([H])[C@@]([H])(C([H])([H])[C@]4(c(c(OC([H])([H])[H])c5[H])c([H])c([C@@]6([C@@]([H])(N(C([H])([H])C([H])=C7[H])C([H])([H])C6([H])[H])[C@]7(C([H])([H])C([H])([H])[H ])[C@](C(OC([H])([H])[H])=O)([H])[C@]8(O[H])C(=O)OC([H])([H])[H])[C@@]8([H])N9C([H])([H])[H])c59)C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C3([H])[H])c4n1[H])c([H])c([H] )c([H])c2[H]
Mol Log P
3.990900000000004
In Ch Ikey
JXLYSJRDGCGARV-CFWMRBGOSA-NJXLYSJRDGCGARV-DVOOFMKJSA-NJXLYSJRDGCGARV-UHHJTAMBSA-N
Tcm Name
长春花
Tcm Name2
CHANG CHUN HUA
Mol2 Path
/TCM_database/2003_3d_all/4860.mol2
Reference
2,5,658
Num Hdonors
3
Tcm Name En
Madagascar Periwinkle
Drug Likeness
0.18
Num Hacceptors
12
Isomeric Smiles
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)OCC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)OCC[C@]1(C[C@@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Canonical Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Herb Alias Names
Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-carboxylateC09218SCHEMBL153952CHEBI:6429NS00094493Q27107203
Molecular Weight
810.420
Molecular Weight
810.97810.97 g/mol
Molecular Formula
C46H58N4O9
Molecular Formula
C46H58N4O9
Molecular Formula
C46H58N4O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.9740.986
Quantitative Estimate Of Drug Likeness（Qed）
0.180