(1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
PubChem CID: 14286072
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC34CC3C3CC(C)CC3CC24)C1 |
| Deep Smiles | CC=C[C@H]OC5=O)))C[C@@H][C@][C@@H]6O3))CC[C@H][C@@]6C)C=CC=O)C6C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCC2C(CCC34OC3C3CC(O)OC3CC24)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC34OC3C3=CC(=O)OC3CC24)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEPYBCIIYOUFFF-CDDCSLGMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.996 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.297 |
| Synonyms | gelomulide d |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, CC1=C([C@H]2O[C@@]2(C)C)COC1=O |
| Compound Name | (1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| 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 | -3.2873296000000005 |
| Inchi | InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(C=CC(=O)C([C@H]4CC[C@@]35[C@@H]2O5)(C)C)C)OC1=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788185042145