Clivimine
PubChem CID: 44559309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Clivimine, 7096-85-7, 3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-, bis((3aR,5S,5aR,12bS,12cR)-1,2,3,3a,4,5,5a,7,12b,12c-decahydro-1-methyl-7-oxo(1,3)dioxolo(6,7)(2)benzopyrano(3,4-g)indol-5-yl) ester, 3-(2R,3S,7R,9S,10R)-4-Methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo(11.7.0.0,.0,.0,)icosa-1(20),13,15(19)-trien-9-yl 5-(2S,3S,7S,9R,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo(11.7.0.0,.0,.0,)icosa-1(20),13,15(19)-trien-9-yl 2,6-dimethylpyridine-3,5-dicarboxylic acid, 3-(2R,3S,7R,9S,10R)-4-Methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.0,.0,.0,]icosa-1(20),13,15(19)-trien-9-yl 5-(2S,3S,7S,9R,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.0,.0,.0,]icosa-1(20),13,15(19)-trien-9-yl 2,6-dimethylpyridine-3,5-dicarboxylic acid, bis((2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo(11.7.0.02,10.03,7.015,19)icosa-1(20),13,15(19)-trien-9-yl) 2,6-dimethylpyridine-3,5-dicarboxylate, bis[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate, CHEMBL451626 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCC(C(C)CC2CC3CCCC3C3C2CC(C)C2CC4CCCC4CC23)C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CNCC[C@H][C@@H]5[C@H][C@H][C@H]C6)OC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C))))))))OC=O)cc6ccOCOc5c9 |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CNCC(C(O)OC2CC3CCNC3C3C4CC5OCOC5CC4C(O)OC23)C1 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H43N3O12 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cncc(C(=O)OC2CC3CCNC3C3c4cc5c(cc4C(=O)OC23)OCO5)c1 |
| Inchi Key | CJYOGPFDNAEALZ-BVORSCEZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | clivimine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cnc |
| Compound Name | Clivimine |
| Exact Mass | 793.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 793.285 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 793.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H43N3O12/c1-18-22(40(47)55-32-9-20-5-7-45(3)36(20)34-24-12-28-30(53-16-51-28)14-26(24)42(49)57-38(32)34)11-23(19(2)44-18)41(48)56-33-10-21-6-8-46(4)37(21)35-25-13-29-31(54-17-52-29)15-27(25)43(50)58-39(33)35/h11-15,20-21,32-39H,5-10,16-17H2,1-4H3/t20-,21-,32+,33+,34+,35+,36-,37-,38+,39+/m1/s1 |
| Smiles | CC1=C(C=C(C(=N1)C)C(=O)O[C@H]2C[C@H]3CCN([C@H]3[C@H]4[C@H]2OC(=O)C5=CC6=C(C=C45)OCO6)C)C(=O)O[C@H]7C[C@H]8CCN([C@H]8[C@H]9[C@H]7OC(=O)C1=CC2=C(C=C91)OCO2)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clivia Miniata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Miniata (Plant) Rel Props:Reference: