Homolycorine
PubChem CID: 160473
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Homolycorine, 477-20-3, 9,10-Dimethoxy-1-methyllycorenan-7-one, (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one, T95J9AUU63, Lycorenan-7-one, 9,10-dimethoxy-1-methyl-, DTXSID80963902, (+)-homolycorine, (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno(3,4-g)indol-7-one, NARCIPOETINE, UNII-T95J9AUU63, SCHEMBL4373999, CHEMBL1221973, DTXCID901391627, NS00094207, Q18349931, (1S,10R,17S)-4,5-dimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0{2,7}.0{13,17}]heptadeca-2,4,6,12-tetraen-8-one, (2)BENZOPYRANO(3,4-G)INDOL-7(1H)-ONE, 2,3,5,5A,11B,11C-HEXAHYDRO-9,10-DIMETHOXY-1-METHYL-, (5AR-(5A.ALPHA.,11B.ALPHA.,11C.BETA.))-, (5AR,11BS,11CS)-2,3,5,5A,11B,11C-HEXAHYDRO-9,10-DIMETHOXY-1-METHYL(2)BENZOPYRANO(3,4-G)INDOL-7(1H)-ONE, [2]Benzopyrano[3,4-g]indol-7(1H)-one, 2,3,5,5a,11b,11c-hexahydro-9,10-dimethoxy-1-methyl-, (5aR,11bS,11cS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CCCCC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))OC=O)c6cc%10OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CCCCC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CCNC3C2c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXZAKVLYZHWSNF-KBRIMQKVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.653 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.157 |
| Synonyms | homolycorine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, cC(=O)OC, cOC |
| Compound Name | Homolycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0973808782608696 |
| Inchi | InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)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 Achillea Wilsoniana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Viviparum (Plant) Rel Props:Reference:ISBN:9788172362140 - 5. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juniperus Procera (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Stachys Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all