3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid
PubChem CID: 101601415
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC=O)CC[C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O9 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZOFRBKHLATMMU-MKBHYRRPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.555 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.51 |
| Synonyms | deacetylnomilinic acid, deacetylnomilinic acids |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CO, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | 3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4194180857142875 |
| Inchi | InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15+,16?,19+,20-,23+,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)C(CC(=O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19480426 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172360818