Asparacosin A
PubChem CID: 11385250
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| Compound Synonyms | ASPARACOSIN A, (1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8,10-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one, (1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8,10-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-17-ene-6,2'-oxane)-16-one, CHEMBL469492, 671774-37-1 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8,10-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWWQQPDLTAKFSH-ANLDUCOMSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.377 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.689 |
| Compound Name | Asparacosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.631494400000001 |
| Inchi | InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)O)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients