methyl (1R,12R,19R)-5-methoxy-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID: 102117082
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCC2CCCC2C1 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9))))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C))))C=O)OC |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12R,19R)-5-methoxy-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H34N2O8 |
| Scaffold Graph Node Bond Level | O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccc2c(c1)OCO2 |
| Inchi Key | ZVLITPGUZVSYOS-OOBHTYFASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | echitoserpine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | methyl (1R,12R,19R)-5-methoxy-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Exact Mass | 562.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.232 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H34N2O8/c1-17(41-27(34)18-12-23(37-3)25-24(13-18)39-16-40-25)30-8-5-10-33-11-9-31(29(30)33)21-7-6-19(36-2)14-22(21)32-26(31)20(15-30)28(35)38-4/h6-7,12-14,17,29,32H,5,8-11,15-16H2,1-4H3/t17-,29+,30+,31+/m1/s1 |
| Smiles | C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C6=CC7=C(C(=C6)OC)OCO7 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084