Alkaloid D
PubChem CID: 285344
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| Compound Synonyms | Alkaloid D, 51151-93-0, (11S,12S,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol, SCHEMBL16252983, NSC142198, NSC-142198 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CC5CC(C3CC2C1)C1(CCCC1C4)C5 |
| Np Classifier Class | Cephalotaxus alkaloids |
| Deep Smiles | COCOCCN[C@@]C7)[C@@H][C@@H]8O))cc7cccc6)OCO5)))))))))CCC5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cephalotaxus alkaloids |
| Scaffold Graph Node Level | C1CN2CC3OC4CC(C5CC6OCOC6CC35)C2(C1)C4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,12S,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO5 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1C1CN4CCCC45CC(CC35)O1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYTDBKDWDOVRLJ-FQBRJNOBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.274 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.679 |
| Synonyms | alkaloid d |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)(C)OC, c1cOCO1 |
| Compound Name | Alkaloid D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.504881600000001 |
| Inchi | InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14?,15-,16+,17+,18?/m1/s1 |
| Smiles | COC12C[C@]34CCCN3CC(O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6 |
| Nring | 7.0 |
| 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 Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042053