Cascaroside A
PubChem CID: 442727
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| Compound Synonyms | Cascaroside A, 53823-08-8, UNII-AI50I7OZY7, AI50I7OZY7, CASCAROSIDEA, 50814-04-5, (10S)-1-hydroxy-3-(hydroxymethyl)-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, DTXSID40202107, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-, (10S)-, CHEBI:3446, DTXCID00124598, LMPK13040003, 8-O-(beta-D-Glucopyranosyl)barbaloins, CASCAROSIDE A (CONSTITUENT OF CASCARA SAGRADA), Q27106082, CASCAROSIDE A (CONSTITUENT OF CASCARA SAGRADA) [DSC], 9(10H)-ANTHRACENONE, 10-.BETA.-D-GLUCOPYRANOSYL-8-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-HYDROXY-3-(HYDROXYMETHYL)-, (10S)-, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)[C@@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| 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 | 907.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (10S)-1-hydroxy-3-(hydroxymethyl)-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 | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O14 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNAYRSRTNMVAPR-ZHVWOXMGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.286 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.336 |
| Synonyms | cascaroside a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Cascaroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| 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 | -2.0440271658536613 |
| Inchi | InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO |
| Nring | 5.0 |
| 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 Baccharis Potosina (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cranfillia Fluviatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fridericia Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Polyantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Figo (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ravenia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Stevia Berlandieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all