Prostephanaberrine
PubChem CID: 184517
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| Compound Synonyms | Prostephanaberrine, 105608-27-3, (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one, (-)-Prostephanaberrine, (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(11.4.3.01,13.02,10.04,8)icosa-2,4(8),9,15-tetraen-14-one, DTXSID40909629, HY-N1545, AKOS032962485, FS-9397, CS-0017094, F92797, 6-Hydroxy-3-methoxy-14-methyl-5,6-dihydro-9H-4a,11b-(epiminoethano)phenanthro[2,3-d][1,3]dioxol-4(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC23CCCC12CCC1CC2CCCC2CC13 |
| Np Classifier Class | Hasubanan alkaloids |
| Deep Smiles | COC=CC[C@][C@]C6=O))C[C@@H]cc6ccOCOc5c9)))))))))O)))NC)CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC23CCNC12CCC1CC2OCOC2CC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC23CCNC12CCc1cc2c(cc13)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFTBFIOTWHPFTG-MJXNMMHHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.486 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.689 |
| Synonyms | prostephanaberrine |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CN(C)C, CO, c1cOCO1 |
| Compound Name | Prostephanaberrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 343.4 |
| 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 | -3.1452498000000007 |
| Inchi | InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC |
| Nring | 5.0 |
| 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 Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all