This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

daphnodorin D2

PubChem CID: 13941113

Connections displayed (default: 10).
Loading graph...

Compound Synonyms daphnodorin D2, MLS002472884, SMR001396995, CHEMBL1433872, BDBM67698, cid_13941113, HMS2221D08, REGID_for_CID_13941113, 2-(4-hydroxyphenyl)-3-[(2S)-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-bis(oxidanyl)chromen-4-one, 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one, 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 921.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id Q9Y468, O75164, Q92830, Q9UNA4, P39748, Q9Y253, P84022, Q4R6F8, P17405, Q99700, Q13526, Q9NUW8
Iupac Name 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Target Id NPT864
Xlogp 5.1
Molecular Formula C30H22O9
Prediction Swissadme 0.0
Inchi Key KBUYUAWZPKKJRC-QHCPKHFHSA-N
Fcsp3 0.1
Logs -4.77
Rotatable Bond Count 3.0
Logd 2.93
Compound Name daphnodorin D2
Prediction Hob Swissadme 0.0
Exact Mass 526.126
Formal Charge 0.0
Monoisotopic Mass 526.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 526.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.505663451282053
Inchi InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-22(36)26(30(19)38-23)27-28(37)25-21(35)11-18(33)12-24(25)39-29(27)15-3-7-17(32)8-4-15/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1
Smiles C1CC2=C(C(=C(C=C2O)O)C3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@@H]1C6=CC=C(C=C6)O
Nring 6.0
Defined Bond Stereocenter Count 0.0