(1S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 44427231
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| Compound Synonyms | CHEMBL397752 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC23CCCC1C3C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@@]C=O)[C@]6C=O)CC)C)))C=O)C=C6OCC9)CO)C)C)))))CC=CC)C)))))))))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OCCC23CCCC1C3O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2OCCC23CCCC1C3=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUOQGZCCNGMYHT-VJRKKQGXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6857142857142857 |
| Logs | -5.41 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.772 |
| Synonyms | furohyperforin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC(C)=C(C)C(C)=O |
| Compound Name | (1S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 552.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.722935200000002 |
| Inchi | InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27?,33+,34-,35-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)O)CC=C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
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FOUND_INto/from Haplophyllum Perforatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Perforatum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hypericum Balearicum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hypericum Caprifoliatum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Hypericum Choisianum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Hypericum Degenii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Hypericum Drummondii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Hypericum Erectum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Hypericum Foliosum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
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FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Hypericum Polyanthemum (Plant) Rel Props:Reference: - 38. Outgoing r'ship
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FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Reference: - 42. Outgoing r'ship
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FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Reference: - 45. Outgoing r'ship
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FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Hypericum Uralum (Plant) Rel Props:Reference: