Hosenkoside K
PubChem CID: 102004887
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| Compound Synonyms | Hosenkoside K, 160896-49-1, MFCD11111359, Hosenkoside K (Standard), HY-N2243R, HY-N2243, s3276, AKOS030530337, AS-56510, DA-64244, CS-0019566 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C2CCC2C(CCC5CCCCC5)C(CC5CCCCC5CC5CCCCC5)CCC24)C3)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[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))))O[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))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 79.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| 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-4a,4b,7,10a-tetramethyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[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 | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H92O25 |
| Scaffold Graph Node Bond Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWINIHBXRZXFKL-SGBJXWCQSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.66 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.038 |
| Synonyms | hosenkoside k |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | Hosenkoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1140.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1140.59 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1141.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.062991000000006 |
| Inchi | InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)35(61)28(18-57)76-48/h23-49,55-70H,6-22H2,1-5H3/t23-,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+/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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO2 |
| Nring | 9.0 |
| 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 Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all