Leonoside A
PubChem CID: 6444244
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| Compound Synonyms | Leonoside A, 140147-66-6, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, beta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside, 131862-11-8, DTXSID401099305, beta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-I+/--L-arabinopyranosyl-(1a2)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O19 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 |
| Inchi Key | ZPJGTPAAEPXBQT-KMKHSNLESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | stachysoside b, stachysoside b* |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Leonoside A |
| Exact Mass | 770.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 770.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Stachys Affinis (Plant) Rel Props:Reference:ISBN:9788185042145