O-Methyllycorenine
PubChem CID: 443730
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| Compound Synonyms | O-Methyllycorenine, (5aR,7S,11bS,11cS)-7,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole, C12241, (5aR,7S,11bS,11cS)-7,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno(3,4-g)indole, CHEMBL4211661, CHEBI:31928, 87733-82-2, Q27114727 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CO[C@H]O[C@@H]CC=C[C@H][C@@H]6cc%10ccOC))cc6)OC))))))))NC)CC5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)COC1CCC3CCNC3C12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,7S,11bS,11cS)-7,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H25NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCNC2C2c3ccccc3COC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABEASKLJNCROIZ-AXUOBQJMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.608 |
| Synonyms | o-methyllycorenine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, cOC, c[C@@H](OC)OC |
| Compound Name | O-Methyllycorenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| 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 |
| Esol | -2.9779544000000007 |
| Inchi | InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/t14-,17-,18-,19+/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all