(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID: 14413737
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| Compound Synonyms | CHEMBL498123 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)O))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO5 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUCTUYPXJOLWKI-AWEZNQCLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.35 |
| Logs | -3.345 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.904 |
| Synonyms | 3-desmethyldemecolcine |
| Esol Class | Soluble |
| Functional Groups | CNC, c=O, cO, cOC |
| Compound Name | (7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.7192172000000007 |
| Inchi | InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1 |
| Smiles | CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O |
| Nring | 3.0 |
| 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 Colchicum Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all