Crotepoxide
PubChem CID: 161314
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crotepoxide, Futoxide, 20421-13-0, Crotepoxide (Futoxide), NSC106396, [(1R,2R,4R,5S,6R,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate, 4-((Benzoyloxy)methyl)3,8-dioxatricyclo(5.1.0.0)-octane-5,6-diol diacetate, ((1R,2R,4R,5S,6R,7S)-5,6-diacetyloxy-3,8-dioxatricyclo(5.1.0.02,4)octan-4-yl)methyl benzoate, CHEMBL1976475, DTXSID201318179, C18H18O8, AKOS040740389, NSC-106396, NCI60_000149, AA-504/21163045, AK-693/21159013, 3,4)]octane-5,6-diol, 4-(hydroxymethyl)-, 5,6-diacetate 4-benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCC3CC3C1C2)C1CCCCC1 |
| Deep Smiles | CC=O)O[C@H][C@H]OC=O)C)))[C@H]O[C@H]3[C@@H][C@@]7COC=O)cccccc6)))))))))O3 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCC12CCC3OC3C1O2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,5S,6R,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O8 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCC3OC3C1O2)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASAWUXMEXFAFMU-DBDULZNHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.696 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.413 |
| Synonyms | (+)-crotepoxide, crotepoxide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, C[C@]12CC[C@H]3O[C@H]3[C@H]1O2, cC(=O)OC |
| Compound Name | Crotepoxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 362.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.233240030769231 |
| Inchi | InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference:ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Rotunda (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Mullesua (Plant) Rel Props:Reference:ISBN:9788172362461