Cascaroside C
PubChem CID: 46173832
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| Compound Synonyms | Cascaroside C, UNII-U45NF14LVQ, U45NF14LVQ, 53823-09-9, DTXSID00202108, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-, CHEBI:80738, DTXCID60124599, CASCAROSIDE C (CONSTITUENT OF CASCARA SAGRADA), Q27149792, CASCAROSIDE C (CONSTITUENT OF CASCARA SAGRADA) [DSC], 9(10H)-ANTHRACENONE, 10-.BETA.-D-GLUCOPYRANOSYL-8-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-HYDROXY-3-METHYL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6C=O)cc[C@H]6[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (10S)-1-hydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O13 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQPFUOPPYJYZHE-ZHVWOXMGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Rotatable Bond Count | 5.0 |
| Synonyms | cascaroside c |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Cascaroside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.8037480000000015 |
| Inchi | InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all