Alkaloid B
PubChem CID: 98477
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alkaloid B, 11.alpha.-Hydroxycephalotaxine, CEPHALOTAXINE,11-HYDROXY, Cephalotaxine, 15-hydroxy-, (1S,3aR)-1,5,6,8,9,14bbeta-Hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine-1alpha,9alpha-diol, 11alpha-Hydroxycephalotaxine, 4-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraene-3,12-diol, 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol, 11-Hydroxycephalotaxine #, Cephalotaxine, 11-hydroxy-, (11.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCCC45CCCC5C3CC2C1 |
| Np Classifier Class | Cephalotaxus alkaloids |
| Deep Smiles | COC=CCCC5O))cccOCOc5cc9CCN%14CCC%17)))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cephalotaxus alkaloids |
| Scaffold Graph Node Level | C1CC2C3CC4OCOC4CC3CCN3CCCC23C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO5 |
| Scaffold Graph Node Bond Level | C1=CC23CCCN2CCc2cc4c(cc2C3C1)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZCHXNLVRKQEGO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 1.0 |
| Synonyms | alkaloid b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)OC, CN(C)C, CO, c1cOCO1 |
| Compound Name | Alkaloid B |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.240281600000001 |
| Inchi | InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3 |
| Smiles | COC1=CC23CCCN2CC(C4=CC5=C(C=C4C3C1O)OCO5)O |
| 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 Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference:ISBN:9788187748090