Kanokoside D
PubChem CID: 46173908
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kanokoside D, 64703-88-4, beta-D-Glucopyranoside, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 6-O-beta-D-glucopyranosyl-, CHEBI:81084, DTXSID301099114, AKOS040734594, NCGC00384617-01, C17431, Q27155042, I(2)-D-Glucopyranoside, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 6-O-I(2)-D-glucopyranosyl-, NCGC00384617-01_C27H44O16_(1S,4aS,6S,7R,7aS)-4-({[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCC4CCCC43)C2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H][C@@H]O)C[C@H][C@@H]5[C@@H]OC=C6CO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))OC=O)CCC)C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3COCC4CCCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O16 |
| Scaffold Graph Node Bond Level | C1=C(COC2CCCC(COC3CCCCO3)O2)C2CCCC2CO1 |
| Inchi Key | AKTRFOPOAKDICT-GHHIWPQQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | kanokoside d |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O[C@H]1CCC(C)=CO1, CO, CO[C@@H](C)OC |
| Compound Name | Kanokoside D |
| Exact Mass | 624.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729