Hosenkoside A
PubChem CID: 102004530
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| Compound Synonyms | Hosenkoside A, 156791-82-1, HosenkosideA, Hosenkoside A (Standard), HY-N2249R, HY-N2249, s3297, AKOS030530336, AS-56509, DA-64239, CS-0019572 |
|---|---|
| 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(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCC5(CCCCC5)CC4CCC23)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)))))))))))))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 | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(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-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 |
| Inchi Key | JUKFJOYCFLIWIA-MDQYKXRHSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | hosenkoside a |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | Hosenkoside A |
| 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 |
| Inchi | InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)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]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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)CO1 |
| 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:Reference:ISBN:9788172362300; ISBN:9788185042145