Epinodosinol
PubChem CID: 168709
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| Compound Synonyms | Epinodosinol, 27548-88-5, (4S,8R,9R,12S,13S,14S,16R,18R)-9,14,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one, Enmein, 1-deoxo-13-deoxy-1,5-dihydroxy-, (1alpha,5alpha)-, DTXSID10950224, DA-52948, G88909, 6,10,13-Trihydroxy-1,1-dimethyl-7-methylidenedodecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,8R,9R,12S,13S,14S,16R,18R)-9,14,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVECAQZXEMZIGZ-OXUJBKPGSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.189 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.602 |
| Compound Name | Epinodosinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3956156 |
| Inchi | InChI=1S/C20H28O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16+,19?,20-/m0/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@H]5CC4([C@@H](C5=C)O)C(=O)O2)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients