leucasperones A
PubChem CID: 11843975
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| Compound Synonyms | leucasperones A, CHEMBL523257 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCCC[C@@]C)[C@@H]C)C[C@H]C=C6CCC=O)[C@]6C)COC=O)C))))))))))OC=O)C)))))))OC=O)C)))))O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,5S,6S,8R)-8-acetyloxy-5-(1-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2=C(CCCC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFWAONAGQVIAJO-RZABVCLVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 11.0 |
| Synonyms | leucasperones a |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC(C)=O |
| Compound Name | leucasperones A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2719084000000023 |
| Inchi | InChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22?,24?,25-,26-/m0/s1 |
| Smiles | C[C@H]1C[C@H](C2=C([C@@]1(C)C(CC(C)(C=C)O)OC(=O)C)CCC(=O)[C@]2(C)COC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all