Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties Author Chakraborty, Kajal * & Marine Bioprospecting Section of Marine Biotechnology Division, Central Marine Fisheries Research Institute, Ernakulam North, P. B. No. 1603, Cochin, Kerala State, & * Author Dhara, Shubhajit text Phytochemistry 2021 112909 2021-11-30 191 1 14 http://dx.doi.org/10.1016/j.phytochem.2021.112909 journal article 264237 10.1016/j.phytochem.2021.112909 8fb5ad8b-262f-4221-b858-8817e02af56a 1873-3700 8258118

Table 3 Physicochemical and pharmacokinetic parameters of conoidecyclics A-C.

Parameters	Conoidecyclic A	Conoidecyclic B	Conoidecyclic C
Physicochemical properties
a TPSA = Topological polar surface area. b Log P= The partition coefficient between n-octanol and water. o/w c Log S = The decimal logarithm of the molar solubility in water. d Lipinski criteria range are, lipophilicity (Log P) ≤ 5, MW ≤ 500, H-bond o/w donors ≤ 5 and H-bond acceptors ≤ 10. e Ghose filter criteria range are, Log Pin 0.4 to +5.6 range, MR from 40 to o/w 130, MW from 180 to 480, No. of atoms from 20 to 70. f Veber rule criteria range are, RB ≤ 10 and TPSA ≤140 Å 2. g Log K= skin permeability coefficient.
Formula	C27H44O6	C32H52O8	C29H46O8
Molecular	464.63 g/mol	564.75 g/mol	522.67 g/mol
weight
Num. heavy	33	40	37
atoms
Fraction Csp 3	0.74	0.75	0.72
Num. rotatable	1	6	4
bonds
Num. H-bond	6	8	8
acceptors
Num. H-bond	3	3	3
donors
Molar	132.11	157.43	143.01
refractivity
TPSA a	96.22 Å2	122.52 Å2	122.52 Å2
Lipophilicity
Log Pb o/w	3.95	4.31	4.38
(iLOGP)
Log Po/w	3.70	4.49	3.15
(XLOGP3)
Log Po/w	4.52	5.09	4.06
(WLOGP)
Consensus Log	4.05	4.63	3.86
Po/w
Water solubility
Log S c (ESOL)	4.99,	5.77, moderately	4.80, moderately
	moderately	soluble	soluble
soluble
Log S (SILICOS-	3.01, soluble	3.82, soluble	3.04, soluble
IT)
Drug-likeness
Lipinski d	Yes; 0 violation	Yes; 1 violation:	Yes; 1 violation:
		MW > 500	MW > 500
Ghose e	No; 2 violations:	No; 3 violations:	No; 3 violations:
	MR > 130,	MW > 480, MR >	MW > 480, MR >
	#atoms > 70	130, #atoms > 70	130, #atoms > 70
Veber f	Yes	Yes	Yes
Bioavailability	0.55	0.55	0.55
score
Pharmacokinetics
Log Kg (skin p	6.51 cm/s	6.56 cm/s	7.25 cm/s
permeation)