Sennoside D
PubChem CID: 46173830
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| Compound Synonyms | Sennoside D, 37271-17-3, UNII-420RX05469, 420RX05469, (9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid, (9,9'-Bianthracene)-2-carboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'S)-rel-, SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) [DSC], (9,9'-BIANTHRACENE)-2-CARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-2'-(HYDROXYMETHYL)-10,10'-DIOXO-, (9R,9'S)-REL-, SennosideD, (9R)-4-hydroxy-9-((9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracen-9-yl)-10-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9H-anthracene-2-carboxylic acid, Sennoside D (Standard), CHEBI:80735, HY-N1973R, HY-N1973, AKOS030573582, MS74108, DA-57799, MS-31569, CS-0018293, Q27149786, SENNOSIDE D (CONSTITUENT OF SENNA LEAF AND PODS) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)[C@@H][C@@H]cccccc6C=O)cc%10cccc6O)))C=O)O))))))))O[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 | 61.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H40O19 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFWOUNNKSHIAFK-MIIKWYNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -5.242 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.693 |
| Synonyms | sennoside d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)O, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Sennoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 848.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 848.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 848.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.29087814098361 |
| Inchi | InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/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]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO |
| Nring | 8.0 |
| 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 Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients