Ohchinin Acetate
PubChem CID: 52952322
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| Compound Synonyms | Ohchinin Acetate, CHEBI:67308, 67023-81-8, [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-3-phenylprop-2-enoate, ((1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-5-yl (2E)-3-phenylprop-2-enoate, CHEMBL1774399, HY-N3150, AKOS040762139, FS-8941, DA-66314, CS-0023372, Q27135765 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| 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))OC=O)C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYFHWXOCTSBEPC-CUNMOGCISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5526315789473685 |
| Logs | -5.655 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.708 |
| Synonyms | ohchinin acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, c/C=C/C(=O)OC, coc |
| Compound Name | Ohchinin Acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 644.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.387309689361704 |
| Inchi | InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/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)OC(=O)C)OC(=O)/C=C/C7=CC=CC=C7)C)CC(=O)OC)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006