Kadcoccilactone I
PubChem CID: 44567836
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| Compound Synonyms | Kadcoccilactone I, CHEMBL444702 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,12-dihydroxy-9,9,14,18-tetramethyl-19-(4-methyl-5-oxooxolan-2-yl)-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWSVMFDDOBRKPA-JGLPIVIXSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.408 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.847 |
| Compound Name | Kadcoccilactone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.508934600000002 |
| Inchi | InChI=1S/C31H44O10/c1-14-9-19(38-26(14)35)24-15(2)17-10-21(37-16(3)32)28(6)25-18(33)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14?,15-,17+,18+,19?,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]([C@]3([C@@]2(CC[C@]4([C@H]3[C@@H](C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)O)O[C@@H]1C7CC(C(=O)O7)C)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients