Basiliolide B
PubChem CID: 21593994
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| Compound Synonyms | Basiliolide B, methyl (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)-diene-2-carboxylate, methyl (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)-diene-2-carboxylate, (A+-)-epi-8-Basiliolide B, CHEMBL521046 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (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)-diene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTAYDCZHINEPNU-APGXBUQOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.509 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.254 |
| Compound Name | Basiliolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5150792000000015 |
| Inchi | InChI=1S/C21H24O7/c1-6-19(2)8-7-13-20(3,18(24)26-5)12-9-11-10-14(25-4)27-17(23)15(19)21(11,13)28-16(12)22/h6,9-10,12-13,15H,1,7-8H2,2-5H3/t12-,13-,15-,19-,20+,21+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@]([C@H]3C=C4[C@@]2([C@H]1C(=O)OC(=C4)OC)OC3=O)(C)C(=O)OC)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