(E)-1-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-6-yl]-3-phenylprop-2-en-1-one
PubChem CID: 155522778
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| Compound Synonyms | CHEMBL4452363 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-1-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLIFGPPAKUTYSB-NCSMMJCPSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -5.163 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.65 |
| Compound Name | (E)-1-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-4-(3-methylbut-2-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.320584070588237 |
| Inchi | InChI=1S/C30H34O4/c1-17(2)11-13-19-26(32)22(21(31)14-12-18-9-7-6-8-10-18)28-23(27(19)33)25-24-20(29(25,3)4)15-16-30(24,5)34-28/h6-12,14,20,24-25,32-33H,13,15-16H2,1-5H3/b14-12+/t20-,24+,25+,30+/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)C(=O)/C=C/C3=CC=CC=C3)O[C@]4(CC[C@@H]5[C@H]4[C@H]2C5(C)C)C)O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients