Ohchnolide B
PubChem CID: 21581584
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ohchnolide B, ((1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo(11.6.1.02,11.06,10.016,20)icos-9-en-12-yl) (E)-2-methylbut-2-enoate, [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate, OHCHINOLID B, CHEMBL451858, AT40290 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C3CCCC3)CC2C2CC3CCC4CCCC(C2C1)C43 |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@][C@@H][C@]9C)C=CC)[C@@H]C[C@@H]5OC=O)C%10)))))cccoc5))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CC3OCC4CCCC2C43)C2CC(C3CCOC3)CC2O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3OCC4CCCC2C43)C2=CC(c3ccoc3)CC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSXRQWINVNDPIA-ISDWWLKNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.791 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.719 |
| Synonyms | ohchinolide b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, COC, coc |
| Compound Name | Ohchnolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.7 |
| 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 | -5.768629622222223 |
| Inchi | InChI=1S/C35H44O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-26,29-31H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,29-,30+,31-,33-,34+,35-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| 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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all