(1S,3'R,4S,7R,10S)-3'-methyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[11-oxa-5-azatricyclo[5.3.1.01,5]undecane-10,5'-oxolane]-2'-one
PubChem CID: 101160220
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC34CC(CCC35CCC(C)C5)CC24)C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | O=CO[C@@H]C[C@@H]5C)))[C@@H]CC[C@]N5C[C@H]O5)CC[C@@]7OC=O)[C@@H]C5)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Stemona alkaloids |
| Scaffold Graph Node Level | OC1CCC(C2CCC34OC(CCC35CCC(O)O5)CN24)O1 |
| Classyfire Subclass | Tuberostemospironine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3'R,4S,7R,10S)-3'-methyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[11-oxa-5-azatricyclo[5.3.1.01,5]undecane-10,5'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO5 |
| Scaffold Graph Node Bond Level | O=C1CCC(C2CCC34OC(CCC35CCC(=O)O5)CN24)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRCVOPKGGZCLPF-HMVZOGCKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.989 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.72 |
| Synonyms | stemotinine |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, C[C@@]1(C)OCCN1C |
| Compound Name | (1S,3'R,4S,7R,10S)-3'-methyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[11-oxa-5-azatricyclo[5.3.1.01,5]undecane-10,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.100880000000001 |
| Inchi | InChI=1S/C18H25NO5/c1-10-7-14(22-15(10)20)13-4-6-18-17(8-11(2)16(21)24-17)5-3-12(23-18)9-19(13)18/h10-14H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,17-,18-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2C[C@H](O3)CC[C@]45C[C@H](C(=O)O5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all