ITCMDBv1
IngredientID 35969

Tubocurarine

C37H41N2O6+

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 15Links: 19
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35969
Core Entity Id
43169
Source Entity Count
1
Preferred Name
Tubocurarine
Name En
Pubchem Id
137267374
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Molecular Formula
C37H41N2O6+
Molecular Weight
609.7430
Inchikey
JFJZZMVDLULRGK-URLMMPGGSA-O
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Cas Id
57-95-4
Ob Score
1.8570
Mol Logp
6.7010
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.2450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(+)-Tubocurarine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Tubocurarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Tubocurarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Tubocurarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-tubocurarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tubocurarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tubocurarine chloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tubocurarine chloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tubocurarine chloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chondrodendron tomentosum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+)-Tubocurarine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Tubocurarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Tubocurarine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1''S'',16''R'')-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1''S'',16''R'')-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium
Role
alias
Source
TCMBank
Preferred
No
Name
57-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MMXUK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MMXUK
Role
alias
Source
SymMap_v2
Preferred
No
Name
Delacurarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Delacurarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
GS350000
Role
alias
Source
SymMap_v2
Preferred
No
Name
GS350000
Role
alias
Source
TCMBank
Preferred
No
Name
Isoquinoline alkaloid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinoline alkaloid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_003335
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_003335
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL41169
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL41169
Role
alias
Source
TCMBank
Preferred
No
Name
Tubarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tubocurarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubocurarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tubocurarine chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tubocurarine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubocurarinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubocurarinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4782899
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4782899
Role
alias
Source
TCMBank
Preferred
No
Name
d-Tubocurarine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Tubocurarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-tubocurarine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-TubocurarineTubocurarine chlorideChondrodendron tomentosum(1''S'',16''R'')-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium57-95-4AC1MMXUKDelacurarineGS350000Isoquinoline alkaloidNCI60_003335SCHEMBL41169TubarineTubocurarinTubocurarinumZINC4782899d-Tubocurarine

Cross References

Trusted external identifiers retained for this final record.

Cas
57-95-4
Hit
C0465
Herb
HBIN024533HBIN047326HBIN047327HBIN047328
Npass
NPC216252NPC90998
Tcmid
22075
Tcmsp
MOL009372
Sym Map
SMIT10511SMIT18103
Tcm Id
1809924165320
Pub Chem
13726737432461306000
Tcmbank
TCMBANKIN029645TCMBANKIN048764TCMBANKIN061347
Drug Bank
DB01199
Etcm Ingredient
(+)-Tubocurarine
Itcmdb Generated
ITX-INGREDIENT-DFE3B30C37FE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
Mol Wt
609.7430000000003
Cas Id
57-95-4
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OCCN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5[O-])OC)(C)C)OC.Cl
Mol Log P
6.701000000000009
Version
v1,v2
In Ch Ikey
JFJZZMVDLULRGK-URLMMPGGSA-O
Ob Score
1.8571.8571457981.857146
Suppress
0
Tcm Name2
Chondrodendron tomentosum
Mol2 Path
/TCM_database/2007_3d_all/22091.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.245
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Molecule Weight
609.8
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Herb Alias Names
d-TubocurarineTubocurarine chlorideTubocurarin(+)-TubocurarineTubocurarinum57-95-4DelacurarineTubarineIsoquinoline alkaloid
Molecular Weight
609.300
Molecular Weight
609.7 g/mol624.8 g/mol645.2 g/mol
Molecular Formula
C37H41N2O6+
Molecular Formula
C37H41ClN2O6C37H41N2O6+
Molecular Formula
C37H41N2O6+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.245