3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 155513354
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| Compound Synonyms | CHEMBL4438790 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKDBBWBWCCXIPY-HFZPWKHCSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.375 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.244 |
| Compound Name | 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.615664800000002 |
| Inchi | InChI=1S/C31H46O5/c1-18(2)10-14-31(15-11-19(3)4)28(34)25(23-17-22(21(7)8)12-13-30(23,9)36)27(33)26(29(31)35)24(32)16-20(5)6/h10-11,20,22-23,33-34,36H,7,12-17H2,1-6,8-9H3/t22-,23+,30+/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)[C@@H]2C[C@@H](CC[C@]2(C)O)C(=C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients