(2R,3R,4S,5S,6R)-2-[4-[17-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,13,18-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968860
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 486.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)C6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCCCC6C)CO)CCC6CCCC6CCC5CCO5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))))))))))C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 87.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[17-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,13,18-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H96O30 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJBJOWJLPUWOCJ-YRPCVOJFSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.413 |
| Rotatable Bond Count | 19.0 |
| Logd | -2.277 |
| Synonyms | protoeruboside b |
| Functional Groups | CO, COC(C)(C)O, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[4-[17-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,13,18-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1260.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1260.6 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1261.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.77306300000001 |
| Inchi | InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-61)81-54)85-52-44(73)40(69)36(65)28(15-59)79-52/h20-54,58-76H,5-19H2,1-4H3/t20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30-,31-,32?,33?,34?,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55?,56?,57?/m1/s1 |
| Smiles | CC1C2C3CCC4C(C3CC2OC1(CCC(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CC(C6(C4(CCCC6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)O |
| Nring | 10.0 |
| 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 Sativum (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients