beta-D-Glucopyranoside, 2-hydroxy-1,4-naphthalenediyl bis-
PubChem CID: 189451
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| Compound Synonyms | Lawsoniaside, 116964-02-4, beta-D-Glucopyranoside, 2-hydroxy-1,4-naphthalenediyl bis-, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((2-Hydroxynaphthalene-1,4-diyl)bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), DTXSID40922217, (2S,3R,4S,5S,6R)-2-[(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, AKOS030532107, 4-(Hexopyranosyloxy)-2-hydroxynaphthalen-1-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3)C3CCCCC23)CC1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6cccc6))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCCCO3)C3CCCCC23)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O13 |
| Scaffold Graph Node Bond Level | c1ccc2c(OC3CCCCO3)ccc(OC3CCCCO3)c2c1 |
| Inchi Key | MFKUFDGNYITGPN-WFRIJLMHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lawsoniaside(1,2,4-trihydroxynaphthalene-1,4-di-β-d-glucopyranoside) |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC |
| Compound Name | beta-D-Glucopyranoside, 2-hydroxy-1,4-naphthalenediyl bis- |
| Exact Mass | 500.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 500.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H28O13/c23-6-12-14(26)16(28)18(30)21(33-12)32-11-5-10(25)20(9-4-2-1-3-8(9)11)35-22-19(31)17(29)15(27)13(7-24)34-22/h1-5,12-19,21-31H,6-7H2/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9788172362461