Ohchinin
PubChem CID: 102004580
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| Compound Synonyms | Ohchinin, 67023-80-7, 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (2aR-(2aalpha,3beta,5beta(E),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-, [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate, ((1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadec-7-en-12-yl) (E)-3-phenylprop-2-enoate, HY-N3151, AKOS040762140, FS-9276, DA-66313, CS-0023374 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H42O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23 |
| Inchi Key | FCOMMYNXUJVOPV-VSCMBUAFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | ohchinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC, COC(C)=O, c/C=C/C(=O)OC, coc |
| Compound Name | Ohchinin |
| Exact Mass | 602.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)OC(=O)/C=C/C7=CC=CC=C7)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818