garsubellin A
PubChem CID: 11518692
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| Compound Synonyms | garsubellin A, Garsubelline A, Garsubellin A [MI], X76SU8XAS3, UNII-X76SU8XAS3, 191156-04-4, 8H-3a,7-Methanocycloocta(b)furan-8,10-dione, 2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-, (2S,3aS,5S,7R)-, CHEMBL3436364, DTXSID501098912, (1S,3S,8R,10S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione, (2S,3aS,5S,7R)-2,3,4,5,6,7-Hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-8H-3a,7-methanocycloocta[b]furan-8,10-dione |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,8R,10S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWZUPSXSBAFYHU-CZDCCFESSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.957 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.106 |
| Compound Name | garsubellin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.263797400000002 |
| Inchi | InChI=1S/C30H44O5/c1-17(2)11-13-20-15-29-16-22(28(9,10)34)35-25(29)21(14-12-18(3)4)24(32)30(26(29)33,27(20,7)8)23(31)19(5)6/h11-12,19-20,22,34H,13-16H2,1-10H3/t20-,22-,29-,30-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C[C@H](O3)C(C)(C)O)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients