(2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102004581
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 328.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC24)C3)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[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))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H82O20 |
| Scaffold Graph Node Bond Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBXXXUUAOFPGRP-MDQYKXRHSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.909 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.495 |
| Synonyms | hosenkoside b |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 978.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 978.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 979.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.2637168000000045 |
| Inchi | InChI=1S/C48H82O20/c1-22(19-62-41-37(59)34(56)31(53)25(16-49)64-41)24-8-13-48(21-63-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,20-52)28(44)9-12-47(29,46)5)67-43-39(36(58)33(55)27(18-51)66-43)68-42-38(60)35(57)32(54)26(17-50)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,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+/m0/s1 |
| Smiles | C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO2 |
| Nring | 8.0 |
| 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 Cardamine Impatiens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Impatiens Angustifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Impatiens Bicolor (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Impatiens Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Impatiens Edgeworthii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Impatiens Gigantea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Impatiens Glandulifera (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Impatiens Latifolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Impatiens Minor (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Impatiens Pulcherrima (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Impatiens Scabrida (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Impatiens Siculifer (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Impatiens Trilobata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Impatiens Tripetala (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Momordica Balsamina (Plant) Rel Props:Reference: