Leiocarposide
PubChem CID: 156073
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| Compound Synonyms | Leiocarposide, 71953-77-0, leiocarposid, Lejokarpozyd [Polish], Lejokarpozyd, BRN 5696939, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, 2'-Hydroxybenzyl-3-methoxybenzoate 2',4-diglucoside, DTXSID90222239, beta-D-Glucopyranoside, 2-(((4-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxybenzoyl)oxy)methyl)phenyl-, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate, beta-D-Glucopyranoside, 2-[[[3-(beta-D-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl, Leiocarposide(aS), 4 beta-glucopyranosyloxy-2-hydroxy-3-methoxybenzoyl-2-glucopyranosyloxy benzyl ester, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 6-hydroxy-2-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)methyl 6-hydroxy-2-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-benzoate, CHEBI:6403, DTXCID40144730, WQQJTVODGXZMHF-WRXRYXBBSA-N, WCA95377, AKOS040752465, Q27107192, 2-(beta-d-glucopyranosyloxy)benzyl 3-(beta-d-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoate, 1, 3-beta-D-glucopyranosyloxy-2-methoxy-6-hydroxy-benzoic acid-2'-beta-D-glucopyranosyloxy-benzylester |
|---|---|
| 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 | CC(CCC1CCCCC1CC1CCCCC1)C1CCCC(CC2CCCCC2)C1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6COC=O)ccO)cccc6OC)))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 | 43.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCCC1OC1CCCCO1)C1CCCC(OC2CCCCO2)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O16 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1OC1CCCCO1)c1cccc(OC2CCCCO2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQQJTVODGXZMHF-WRXRYXBBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Rotatable Bond Count | 11.0 |
| Synonyms | leiocarposide |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Leiocarposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 614.5 |
| 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 |
| Esol | -2.5763402279069787 |
| Inchi | InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1C(=O)OCC2=CC=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 | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:ISBN:9788185042138