(3aS,6R,6aR,7S,8R,9S,9aS,9bR)-6,6a,7,8,9-pentahydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 162972508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,6R,6aR,7S,8R,9S,9aS,9bR)-6,6a,7,8,9-pentahydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C15H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTHQHWNKKLTVLA-XSIQZWMISA-N |
| Fcsp3 | 0.8 |
| Logs | -2.399 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.063 |
| Compound Name | (3aS,6R,6aR,7S,8R,9S,9aS,9bR)-6,6a,7,8,9-pentahydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6737708 |
| Inchi | InChI=1S/C15H22O7/c1-6-7-4-5-13(2,19)15(21)9(8(7)22-12(6)18)14(3,20)10(16)11(15)17/h7-11,16-17,19-21H,1,4-5H2,2-3H3/t7-,8+,9-,10+,11-,13+,14-,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@H]([C@@H]3[C@]1([C@H]([C@H]([C@@]3(C)O)O)O)O)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients