Tubocurarine
PubChem CID: 6000
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| Compound Synonyms | tubocurarine, d-Tubocurarine, Tubocurarine chloride, Tubocurarin, (+)-Tubocurarine, Tubocurarinum, 57-95-4, Delacurarine, Tubarine, Isoquinoline alkaloid, Tubocurarine ion, Tubocurarine cation, CHEBI:9774, UNII-W9YXS298BM, W9YXS298BM, 7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium, HSDB 2152, Tubocurarine, (+)-, (+)-Tubocurarine chloride, Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyl-, Jexin, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR,25aS)-, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR-(13aR*,25aS*))-, (+) Tubocurarine, (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol, NCGC00163242-01, 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium, TC9, Spectrum_001966, SpecPlus_000475, Spectrum2_001335, Spectrum3_001095, Spectrum4_001922, Spectrum5_000685, Epitope ID:174836, TUBOCURARINE [HSDB], dimethoxy(trimethyl)[?]diol, TUBOCURARINE, ()-, TUBOCURARINE [VANDF], BSPBio_002770, KBioGR_002264, KBioSS_002526, MLS003882581, DivK1c_006571, SCHEMBL121375, TUBOCURARINE [WHO-DD], SPBio_001489, CHEMBL339427, GTPL2294, DTXSID0048393, KBio1_001515, KBio2_002518, KBio2_005086, KBio2_007654, KBio3_001990, JFJZZMVDLULRGK-URLMMPGGSA-O, HMS2089C06, BDBM50366799, PDSP1_001485, PDSP2_001469, DB01199, SDCCGMLS-0066631.P001, NCGC00163242-02, NCGC00178480-01, SMR002533646, SBI-0052455.P002, NS00006658, C07547, AB00053831-03, AB00053831_04, Q421268, SR-05000001878-4, BRD-K99621550-003-03-4, BRD-K99621550-300-01-8, (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-,(13ar,25a |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 |
| Np Classifier Class | Tetrahydroisoquinoline alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@@H]ccCC[N+]6C)C))))cccc6OccccC%22)cc6))))))))O))OC))))))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P22303, O15245, P46098, Q15822, P49798, O94925, A9XFY4, O15244, Q86VL8, Q96FL8, O95342, Q92887, O15438, O15439 |
| Iupac Name | (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT1540, NPT4036, NPT4037, NPT1028 |
| Xlogp | 6.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H41N2O6+ |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFJZZMVDLULRGK-URLMMPGGSA-O |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3513513513513513 |
| Logs | -2.513 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.571 |
| Synonyms | (+)-Tubocurarine, 7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium, D-Tubocurarine, Tubocurarin, D-Tubocurarine chloride, Isoquinoline alkaloid, Tubocurarine chloride, Tubocurarinum, D-Tubocurare, Tubocurare, d-tubocurarine, tubocurarine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, C[N+](C)(C)C, cO, cOC, cOc |
| Compound Name | Tubocurarine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.296 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 609.296 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 609.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -7.688222866666669 |
| 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 |
| 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 |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diarylethers |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all