Dendocarbin C
PubChem CID: 10857966
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| Compound Synonyms | Dendocarbin C, (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo(g)(2)benzofuran-1,5-diol, (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol, CHEMBL448586, 350986-76-4 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEMGLTHUTMFAFP-GGAZOKNXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.309 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.457 |
| Compound Name | Dendocarbin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6708947999999992 |
| Inchi | InChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@H](C=C3[C@@H]2[C@@H](OC3)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all