Metabolite Sennidin A
- Name
- Sennidin A
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- O8793FIM31
- CAS number
- Not Available
- Weight
- Average: 538.464
Monoisotopic: 538.08999678 - Chemical Formula
- C30H18O10
- InChI Key
- JPMRHWLJLNKRTJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)
- IUPAC Name
- 9-(2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid
- SMILES
- OC(=O)C1=CC(O)=C2C(=C1)C(C1C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(C=C13)C(O)=O)C1=CC=CC(O)=C1C2=O
- Reactions
- Sennosides Sennidin A
- Sennidin A Rheinanthrone
- Rheinanthrone Rhein
- Sennidin A Rheinanthrone
- Rheinanthrone Sennidin A
- Sennosides Sennidin A
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.86995 predictedDeepCCS 1.0 (2019) [M+H]+ 215.76537 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.53313 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 109503
- ChEMBL
- CHEMBL227796
- Predicted Properties
Property Value Source Water Solubility 0.0138 mg/mL ALOGPS logP 3.63 ALOGPS logP 7.02 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.23 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 189.66 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 141.15 m3·mol-1 Chemaxon Polarizability 50.6 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon