Lactarorufin D
PubChem CID: 13995413
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| Compound Synonyms | Lactarorufin D, Lactarorufin D, (4R,5R,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno(5,6-c)furan-3-one, (4R,5R,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one, CHEBI:215203, (4R,5R,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]uran-3-one, 94346-70-0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,5R,5aR,8aR,9S)-4,9-dihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARZSGVZNVGEBHV-QOAGTBBCSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.02 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.553 |
| Compound Name | Lactarorufin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1338893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-7-8-4-15(2,3)5-9(8)13(17)10-6-19-14(18)11(10)12(7)16/h7-9,12-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,12-,13+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC(C[C@H]2[C@@H](C3=C([C@@H]1O)C(=O)OC3)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients