(2'S,3R,3aS,5R,7R,7aS)-3,5',7-trihydroxy-2',3,7-trimethyl-4'-(2-methylbutanoyl)-2'-(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
PubChem CID: 24898465
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| Compound Synonyms | CHEMBL470950 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P47989 |
| Iupac Name | (2'S,3R,3aS,5R,7R,7aS)-3,5',7-trihydroxy-2',3,7-trimethyl-4'-(2-methylbutanoyl)-2'-(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT967 |
| Xlogp | 4.2 |
| Molecular Formula | C27H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCZFZWDBZKCYMB-YOSVQTMISA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.587 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.481 |
| Compound Name | (2'S,3R,3aS,5R,7R,7aS)-3,5',7-trihydroxy-2',3,7-trimethyl-4'-(2-methylbutanoyl)-2'-(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.030688200000002 |
| Inchi | InChI=1S/C27H40O6/c1-8-16(4)20(28)19-21(29)24(5,11-9-15(2)3)23(31)27(22(19)30)13-18-17(26(7,33)14-27)10-12-25(18,6)32/h9,16-18,30,32-33H,8,10-14H2,1-7H3/t16?,17-,18-,24+,25+,26+,27+/m0/s1 |
| Smiles | CCC(C)C(=O)C1=C([C@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C2)(C)O)C(=O)[C@](C1=O)(C)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Geminiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all