(18S)-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
PubChem CID: 24893126
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C4CC5(CCCC(CC6CCCCC6)C5)CC4CC32)C2CCC(CC3CCCC(CCC4CCCCC4)C3)CC12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCOCC6C))))OCCC5C))CCC5)CCC=O)[C@@H]CC6CC%10)))C)CCCC6)O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (18S)-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H70O19 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYLGRZBRMFMEOH-YZPQTCFZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9772727272727272 |
| Logs | -2.781 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.932 |
| Synonyms | chinenoside vis |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)(C)OC, CO[C@@H](C)OC |
| Compound Name | (18S)-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.451 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 903.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.041355000000003 |
| Inchi | InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-,25+,26?,27?,28-,29-,30?,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42?,43?,44?/m1/s1 |
| Smiles | CC1COC2(CC1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)[C@@H]7C6(CCC(C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)C)C |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12017003 - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all