ITCMDBv1
IngredientID 24485

Vincristine

C46H56N4O10

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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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Experiment: 9Herb: 9Ingredient: 1Target: 13Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24485
Core Entity Id
30404
Source Entity Count
1
Preferred Name
Vincristine
Name En
Pubchem Id
122172881
Smiles Canonical
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Molecular Formula
C46H56N4O10
Molecular Weight
824.9720
Inchikey
OGWKCGZFUXNPDA-XQKSVPLYSA-N
Inchi
InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Cas Id
Ob Score
Mol Logp
3.5175
Num H Donors
3
Num H Acceptors
12
Num Rotatable Bonds
8
Drug Likeness
0.1310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Vincristine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leurocristine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leurocristine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincristine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincristine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincristine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vincristine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leurocristine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vincristine
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
22-Oxovincaleukoblastine
Role
alias
Source
HERB_v2
Preferred
No
Name
22-Oxovincaleukoblastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
57-22-7
Role
alias
Source
TCMBank
Preferred
No
Name
57-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-22-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-20336
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20336
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015965501
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965501
Role
alias
Source
SymMap_v2
Preferred
No
Name
Leurocristine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leurocristine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tecnocris
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tecnocris
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincristinum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincristinum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincrystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vincrystine
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinkristin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinkristin
Role
alias
Source
HERB_v2
Preferred
No
Name
leucristine
Role
alias
Source
HERB_v2
Preferred
No
Name
leucristine
Role
alias
Source
itcmdb_public
Preferred
No
Name
leurocris-tine
Role
alias
Source
TCMBank
Preferred
No
Name
vincristin
Role
alias
Source
itcmdb_public
Preferred
No
Name
vincristin
Role
alias
Source
HERB_v2
Preferred
No
Name
vincristine
Role
alias
Source
HERB_v2
Preferred
No
Name
vincristine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Leurocristine长春花CHANG CHUN HUAMadagascar Periwinkle22-Oxovincaleukoblastine57-22-7AC-20336AKOS015965501TecnocrisVincristinum [INN-Latin]VincrystineVinkristinleucristineleurocris-tinevincristin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033028HBIN047954
Npass
NPC489610
Tcmid
224813334840096
Sym Map
SMIT18173
Tcm Id
1468914690181
Pub Chem
1221728811347550711381142882493323717450453581585388993597862313632467171296921
Tcmbank
TCMBANKIN003512TCMBANKIN027842TCMBANKIN057547
Drug Bank
DB00541
Etcm Ingredient
Vincristine
Itcmdb Generated
ITX-INGREDIENT-27E6F97273CCITX-INGREDIENT-58871D0E359C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
Mol Wt
824.9720000000002
Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)OCCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)Oc1([H])c([H])c(c(C([H])([H])C([H])([H])N2C([H])([H])[C@]([H])(C([H])([H])[C@]3(C(OC([H])([H])[H])=O)c4c([H])c([C@@]5([C@]([H])([C@](C(=O)OC([H])([H])[H])(O[H])[C@]6([H])C(OC([H])([H])[H])=O)N7C([H])=O )[C@]([H])([C@@]6(C([H])([H])C([H])([H])[H])C([H])=C([H])C8([H])[H])N8C([H])([H])C5([H])[H])c7c([H])c4OC([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C2([H])[H])c3n9[H])c9c([H])c1[H]
Mol Log P
3.517500000000003
Version
v1,v2
In Ch Ikey
OGWKCGZFUXNPDA-XQKSVPLYSA-N
Suppress
0
Tcm Name
长春花
Tcm Name2
CHANG CHUN HUA
Mol2 Path
/TCM_database/2003_3d_all/8878.mol2
Reference
4, 658
Num Hdonors
3
Tcm Name En
Madagascar Periwinkle
Drug Likeness
0.131
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=O)(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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Herb Alias Names
vincristine22-OxovincaleukoblastineVinkristinVincrystine57-22-7leucristinevincristinVincristinum [INN-Latin]Tecnocris
Molecular Weight
824.400
Molecular Weight
825 g/mol923 g/mol
Molecular Formula
C46H56N4O10
Molecular Formula
C46H56N4O10C46H58N4O14S
Molecular Formula
C46H56N4O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.131