Ohchnolide A
PubChem CID: 44584371
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| Compound Synonyms | ohchnolide A, ((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) benzoate, [(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] benzoate, CHEMBL452907 |
|---|---|
| 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)CC2C2C(C1)C1CCCC3CCC(C2CC(C)C2CCCCC2)C31 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6C)[C@H]CC=O)O[C@@H]C=CC)[C@@H]C5)cccoc5)))))))[C@]7C)[C@@H][C@@H]%11OC%14)))OC=O)cccccc6))))))))))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCC4COC(C(OC(O)C5CCCCC5)C2C2CC(C5CCOC5)CC2O1)C43 |
| 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 |
| 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] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC4COC(C(OC(=O)c5ccccc5)C2C2=CC(c5ccoc5)CC2O1)C43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASXOZSKFUKLCDP-SDSCJSQRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.969 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.229 |
| Synonyms | ohchinolide a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, COC, cC(=O)OC, coc |
| Compound Name | Ohchnolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.285836089361704 |
| Inchi | InChI=1S/C37H42O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-28,31-33H,14-16,18H2,1-6H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@H]1C3=COC=C3)OC(=O)C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)C |
| Nring | 7.0 |
| 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 Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all