Proscilaridin

Proscilaridin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	466-06-8^Y
ATC kod	C01AB01 (WHO)
PubChem	CID 5284613
ChemSpider	4447658^Y
UNII	KC6BL281EN^Y
ChEMBL	CHEMBL600325^Y
Hemijski podaci
Formula	C₃₀H₄₂O₈
Molarna masa	530,650
SMILES C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H]4CC[C@@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O
InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28+,29-,30+/m0/s1^Y Key:MYEJFUXQJGHEQK-ZFTNJUTQSA-N^Y

Proscilaridin je organsko jedinjenje, koje sadrži 30 atoma ugljenika i ima molekulsku masu od 530,650 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	4
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,3
Rastvorljivost^[2] (logS, log(mol/L))	-5,7
Polarna površina^[3] (PSA, Å²)	125,7

^ 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.