Cedrelone
PubChem CID: 21596358
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| Compound Synonyms | Cedrelone, 1254-85-9, (1R,2R,4R,6S,7S,10R,11R)-6-(Furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione, 14,15:21,23-Diepoxy-6-hydroxy-4,4,8-trimethyl-24-norchola-1,5,20,22-tetraene-3,7-dione (13alpha,14beta,15beta,17beta)-, 24-Norchola-1,5,20,22-tetraene-3,7-dione, 14,15:21,23-diepoxy-6-hydroxy-4,4,8-trimethyl-, (13alpha,14beta,15beta,17beta)-, (1S,2aR,3aR,3bR,9aR,9bR,11aS)-1-(Furan-3-yl)-5-hydroxy-3b,6,6,9a,11a-pentamethyl-2,2a,6,9a,9b,10,11,11a-octahydronaphtho[1',2':6,7]indeno[1,7a-b]oxirene-4,7(1H,3bH)-dione, 24-Norchola-1,5,20,22-tetraene-3,7-dione, 14,15:21,23-diepoxy-6-hydroxy-4,4,8-trimethyl-, (13alpha,14beta,15beta,17alpha)-, SCHEMBL887112, CHEMBL2269927, CHEBI:197237, GLXC-16350, HY-N3561, AKOS040761476, DA-51738, FS-10270, CS-0023844, AK-693/21159025, (1R,2R,4R,6S,7S,10R,11R)-6-(uran-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione, 24-Nor-13,14,17-chola-1,5,20,22-tetraene-3,7-dione, 14,15:21,23-diepoxy-6-hydroxy-4,4,8-trimethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC3CC321 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC=CCC)C)C=O)C=C[C@]6C)[C@@H][C@]C%10=O))C)[C@@]O[C@@H]3C[C@H][C@@]6CC%10))C))cccoc5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)CC3OC321 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,6S,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CC(=O)C3C2CCC2C(c4ccoc4)CC4OC423)C1 |
| Inchi Key | OQMUOVSEPOBWMK-BWLMZZBKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cedrelone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(C)=C(O)C(C)=O, C[C@H]1O[C@]1(C)C, coc |
| Compound Name | Cedrelone |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Commiphora Stocksiana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042145