Augustine
PubChem CID: 157561
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| Compound Synonyms | augustine, 79659-60-2, 2H,5H-4,10b-Ethano(1,3)dioxolo(4,5-j)oxireno(a)phenanthridine,1a,3,3a,10c-tetrahydro-2-methoxy-, (1aS,2R,3aR,4S,10bS,10cR)-, (1S,13R,15R,16S,18R)-15-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-triene, (-)-augustine, 3-Methoxy-1,2-epoxycrinan, CHEMBL462743, DTXSID401000647, 2H,5H-4,10b-Ethano(1,3)dioxolo(4,5-j)oxireno(a)phenanthridine,1a,3,3a, 10c-tetrahydro-2-methoxy-, (1aS,2R,3aR,4S,10bS,10cR)-, NSC709251, AKOS040750633, NSC-709251, NCI60_038566 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,13R,15R,16S,18R)-15-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLRRUWXMMVXORS-NRKLIOEPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.588 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.478 |
| Synonyms | (-)-augustine, augustine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC, C[C@H]1O[C@H]1C, c1cOCO1 |
| Compound Name | Augustine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| 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 | -2.732438581818182 |
| Inchi | InChI=1S/C17H19NO4/c1-19-13-6-14-17(16-15(13)22-16)2-3-18(14)7-9-4-11-12(5-10(9)17)21-8-20-11/h4-5,13-16H,2-3,6-8H2,1H3/t13-,14-,15+,16+,17+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@@H]6[C@H]1O6 |
| Nring | 6.0 |
| 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 Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all