(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
PubChem CID: 21631003
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OcccC)ccc6CC)C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCO3)O2)CC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O10 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCO3)O2)cc1 |
| Inchi Key | LPCJLNSWIVWBQB-RHAOSNMYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | plucheoside c (monoterpene glycoside) |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO[C@@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O10/c1-10(2)12-5-4-11(3)6-13(12)30-19-17(25)16(24)15(23)14(31-19)7-28-20-18(26)21(27,8-22)9-29-20/h4-6,10,14-20,22-27H,7-9H2,1-3H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)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 Pluchea Indica (Plant) Rel Props:Reference:ISBN:9788172361792