Basiliolide C
PubChem CID: 44559267
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| Compound Synonyms | Basiliolide C, ((1R,2S,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,6-dimethyl-8,15-dioxo-9,14-dioxatetracyclo(10.3.1.03,13.07,13)hexadeca-10,12(16)-dien-2-yl)methyl acetate, ((1S,2S,3S,6R,7S,13R)-6-Ethenyl-10-methoxy-2,6-dimethyl-8,15-dioxo-9,14-dioxatetracyclo(10.3.1.0,.0,)hexadeca-10,12(16)-dien-2-yl)methyl acetic acid, [(1R,2S,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,6-dimethyl-8,15-dioxo-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-dien-2-yl]methyl acetate, [(1S,2S,3S,6R,7S,13R)-6-Ethenyl-10-methoxy-2,6-dimethyl-8,15-dioxo-9,14-dioxatetracyclo[10.3.1.0,.0,]hexadeca-10,12(16)-dien-2-yl]methyl acetic acid, CHEMBL486792 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,6-dimethyl-8,15-dioxo-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-dien-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLHAUOLJOBMVRP-OPZFZUIKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.413 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.565 |
| Compound Name | Basiliolide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7376466000000015 |
| Inchi | InChI=1S/C22H26O7/c1-6-20(3)8-7-15-21(4,11-27-12(2)23)14-9-13-10-16(26-5)28-19(25)17(20)22(13,15)29-18(14)24/h6,9-10,14-15,17H,1,7-8,11H2,2-5H3/t14-,15-,17-,20-,21+,22+/m0/s1 |
| Smiles | CC(=O)OC[C@]1([C@@H]2CC[C@]([C@H]3[C@@]24C(=C[C@H]1C(=O)O4)C=C(OC3=O)OC)(C)C=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thapsia Garganica (Plant) Rel Props:Source_db:cmaup_ingredients