Metabolite Sennidin A

Name
Sennidin A
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
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
Predicted Properties
PropertyValueSource
Water Solubility0.0138 mg/mLALOGPS
logP3.63ALOGPS
logP7.02ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area189.66 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity141.15 m3·mol-1ChemAxon
Polarizability50.6 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon