Abruslactone A
PubChem CID: 44575701
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| Compound Synonyms | Abruslactone A, CHEMBL484855 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@@H]6OC5=O))))))))C)))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5S,6R,9R,11R,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1CC1C3=CCC4C5CCCCC5CCC4C3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHQJBWYXBWOFJY-SXKKXCELSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -6.152 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.836 |
| Synonyms | abrus lactone a, abruslactone, abruslactone a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Abruslactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.025009000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Fruticulosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ehretia Laevis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpurea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Euonymus Echinatus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Euonymus Europaeus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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FOUND_INto/from Euonymus Indicus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Euonymus Mupinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
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FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all