[(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
PubChem CID: 46881251
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| Compound Synonyms | CHEMBL1077046 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@@H][C@H]C5)O[C@@]C[C@H]6C)))CC[C@][C@@H]5O3))C)))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))OC=O)C))))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)OC6CC3C5CCC4C2)OC1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H60O10 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)OC6CC3C5CCC4C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFGRVWJBDIFZRK-QNDJKQGNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.95 |
| Logs | -4.183 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.677 |
| Synonyms | 3-o-acetyl-23-epi-26-deoxyactein, 3-o-acetylactein |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO, COC, CO[C@H](C)OC, C[C@]1(C)O[C@@H]1C |
| Compound Name | [(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 700.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.059342000000003 |
| Inchi | InChI=1S/C40H60O10/c1-20-15-40(14-13-36(7)33(40)50-36)49-24-16-35(6)26-10-9-25-34(4,5)27(48-32-30(44)31(47-22(3)42)23(43)18-45-32)11-12-38(25)19-39(26,38)17-28(46-21(2)41)37(35,8)29(20)24/h20,23-33,43-44H,9-19H2,1-8H3/t20-,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,35+,36+,37-,38-,39+,40-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(CC[C@]3([C@@H]2O3)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)OC(=O)C)O)OC(=O)C)C |
| Nring | 2.0 |
| 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 Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all