Silibinin

Silibinin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	22888-70-6^Y
ATC kod	A05BA03 (WHO)
PubChem	CID 31553
ChemSpider	29263^Y
UNII	4RKY41TBTF^Y
KEGG	D08515^Y
ChEBI	CHEBI:9144^Y
ChEMBL	CHEMBL9509^Y
Hemijski podaci
Formula	C₂₅H₂₂O₁₀
Molarna masa	482,436
SMILES COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O
InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1^Y Key:SEBFKMXJBCUCAI-HKTJVKLFSA-N^Y

Silibinin je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 482,436 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	10
Broj donora vodonika	5
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,6
Rastvorljivost^[2] (logS, log(mol/L))	-3,3
Polarna površina^[3] (PSA, Å²)	155,1

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.