Deoxyandirobin
PubChem CID: 6708516
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| Compound Synonyms | DEOXYANDIROBIN, methyl 2-[(1R,2R)-2-[(1R,8aR)-1-(furan-3-yl)-8a-methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate, KBio1_001057, Spectrum_000522, SpecPlus_000017, Spectrum2_000232, Spectrum3_000010, Spectrum4_001291, Spectrum5_000041, BSPBio_001619, KBioGR_001661, KBioSS_001002, SPECTRUM100016, DivK1c_006113, SPBio_000303, CHEMBL3039353, CHEBI:93790, KBio2_001002, KBio2_003570, KBio2_006138, KBio3_000699, CCG-39794, SDCCGMLS-0066310.P001, NCGC00179143-01, BRD-A02799884-001-02-9, BRD-A02799884-001-03-7, Q27165495, 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furanyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydro-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC(C)CC3C2C)CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))CCC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))C6=C)))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | CC1C(C2CCC(O)CC2)CCC2C1CC(O)OC2C1CCOC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(1R,2R)-2-[(1R,8aR)-1-(furan-3-yl)-8a-methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O6 |
| Scaffold Graph Node Bond Level | C=C1C2=CC(=O)OC(c3ccoc3)C2CCC1C1C=CC(=O)CC1 |
| Inchi Key | CUJHOPQCBJBWQL-GJGRSQDYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | deoxyandirobin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C1=CC(=O)OCC1, CC(=O)C=CC, COC(C)=O, coc |
| Compound Name | Deoxyandirobin |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CCC(C(=C)C1=CC(=O)O[C@H]2C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
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