[(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 163031271
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSTXDUPGNXVYPZ-DPJSVSISSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.016 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.219 |
| Compound Name | [(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7423358000000007 |
| Inchi | InChI=1S/C19H26O8/c1-8-4-12(26-17(23)9(2)6-20)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-21/h10-16,20-22,25H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14+,15-,16-,19+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H]([C@@]([C@@H]3[C@H]2OC1=O)(CO)O)O)OC(=O)C(=C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients