Echitoveniline
PubChem CID: 134714943
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| Compound Synonyms | Echitoveniline, 72855-79-9, methyl (1R,12R,19R)-12-[(1R)-1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate, HY-N9161, AKOS040761655, CS-0158870 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCCCC1 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OC)))OC))))))))C)))))cccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12R,19R)-12-[(1R)-1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H36N2O7 |
| Scaffold Graph Node Bond Level | O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccccc1 |
| Inchi Key | YEMKFBSUDUKXBV-JZGDGXNWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | echitoveniline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(=O)OC, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | Echitoveniline |
| Exact Mass | 548.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.6 |
| 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/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3/t18-,29+,30+,31+/m1/s1 |
| Smiles | C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| 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