4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide
PubChem CID: 50941544
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| Compound Synonyms | CHEBI:69333, 4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide, (3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-3a,4,4a,5,6,8,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one, (3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-3a,4,4a,5,6,8,9,9a-octahydroazuleno(6,5-b)furan-2(3H)-one, 4,10-DGO CPD, CHEMBL1644098, Q27137675, 4b,10a-Dihydroxy-5alphah-guai-1(2),11(13)-dien-12,8a-olide |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5R,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKXYOUKPVUIPFP-HTZLXXLYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.665 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.244 |
| Compound Name | 4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7937902 |
| Inchi | InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1 |
| Smiles | C[C@@]1(CC=C2[C@H]1C[C@H]3[C@H](C[C@@]2(C)O)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients