Coriatin
PubChem CID: 21626422
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| Compound Synonyms | Coriatin, CHEBI:132863, DTXSID801019959, (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one, 91653-75-7, (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methyl-11H-spiro[4,10-dioxatetracyclo[7.2.1.0(2,7).0(3,5)]dodecane-6,2'-oxiran]-11-one, (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methyl-11H-spiro(4,10-dioxatetracyclo(7.2.1.0(2,7).0(3,5))dodecane-6,2'-oxiran)-11-one, (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro(4,10-dioxatetracyclo(7.2.1.02,7.03,5)dodecane-6,2'-oxirane)-11-one, DTXCID701477819, 3,6-Methano-2,4,7-trioxacyclopenta[cd]cycloprop[a]azulen-5(1H)-one, octahydro-6a,7b-dihydroxy-7c-methyl-8-(1-methylethenyl)-, (2aS,3R,6S,6aR,6bS,7aR,7bR,7cS,8R)- |
|---|---|
| Topological Polar Surface Area | 91.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGZSARJAXHVXEV-YEJVQPDVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Coriatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0693777999999996 |
| Inchi | InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H]([C@@H]([C@@]1([C@@H]4[C@H]([C@]25CO5)O4)O)C(=O)O3)C(C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients