NPASS Natural Product

Natural Product: NPC33724

Natural Product ID:	NPC33724
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C123H84O78
Standard InCHIKey:	DRLUTLAAIGZFCO-NSGUDPGQSA-N
Standard InCHI:	InChI=1S/C123H84O78/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(144)43(127)4-26)98-62(187-122)23-182-113(173)32-14-49(133)76(149)85(158)65(32)68-35(116(176)191-98)17-52(136)79(152)88(68)161)197-119(179)38-20-55(139)82(155)91(164)94(38)185-60-12-30(8-47(131)74(60)147)111(171)201-123-105(198-120(180)39-21-56(140)83(156)92(165)95(39)189-96-57(141)9-28(10-58(96)142)109(169)199-121)102(195-108(168)27-5-44(128)72(145)45(129)6-27)99-63(188-123)24-183-114(174)33-15-50(134)77(150)86(159)66(33)69-36(117(177)192-99)18-53(137)80(153)89(69)162/h1-21,61-63,97-105,121-165H,22-24H2/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1
Canonical SMILES:	O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3c(cc(C(=O)O[C@H]6[C@H](OC(=O)c7c(Oc8cc1cc(O)c8O)c(O)c(c(c7)O)O)[C@@H](OC(=O)c1cc(O)c(c(c1)O)O)[C@H]1[C@H](O6)COC(=O)c6c(c7c(C(=O)O1)cc(O)c(c7O)O)c(O)c(c(c6)O)O)cc3O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota				PMID[23675651]

Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Cell Line	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	CC50	=	30500	nM	1294697
NPT2	Others	Unspecified		CC50	=	96600	nM	23953690
NPT2	Others	Unspecified		CC50	=	90700	nM	24119555
NPT2	Others	Unspecified		CC50	>	100000	nM	20061160
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	42900	nM	23350733
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	34200	nM	24941130
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	22300	nM	25046128

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC33724 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC33724 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC33724 OpenBabel07101718292D 201222 0 0 1 0 0 0 0 0999 V2000 13.5060 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8800 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -7.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 5.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 5.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2670 -3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7951 5.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 -3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9412 7.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3652 -11.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4552 3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 -10.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 5.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4986 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -6.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 4.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4881 5.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 -7.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8996 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -8.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 5.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8371 -4.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8184 6.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -10.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7290 4.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9173 -10.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 4.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0927 -0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4667 0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -7.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -9.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 6.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4306 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8505 8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 -12.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3968 3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -11.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 5.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3314 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -7.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 5.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 4.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0063 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 4.6126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5666 -7.5608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5087 1.4791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6049 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -11.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 2.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9443 5.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 -10.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 3.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0731 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -8.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 7.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 -2.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6369 7.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 -12.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 2.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6121 4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -12.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 5.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2895 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -6.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 6.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5141 6.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 -12.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 3.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8859 5.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -11.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4149 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -5.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 5.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5821 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -5.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 4.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 5.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1395 3.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5941 -7.7275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2198 2.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7459 2.9146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9635 -6.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2583 2.6440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7655 2.8031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3053 -6.0432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4142 1.9221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3129 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 -8.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 4.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 4.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0695 -5.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8347 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0572 -9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0273 3.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 4.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4986 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 3.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1788 3.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2778 -5.8764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1253 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3054 -2.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4471 0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -6.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -10.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 6.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 7.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6373 -2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -1.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9733 9.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 -12.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2255 1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1230 3.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -11.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 6.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2060 0.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -8.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 6.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 6.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 3.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6598 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -8.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 8.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -3.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5461 8.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -13.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2027 3.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5536 5.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -13.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 5.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1223 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 -7.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 7.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3005 6.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 -12.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4824 4.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1012 6.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 -12.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 3.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 -2.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -5.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 6.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7066 3.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -8.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 4.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1302 5.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6220 -5.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -1.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6305 7.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 -10.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 0.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4951 2.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -9.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 4.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4632 1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -6.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 4.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9660 6.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 -8.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3742 -1.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -4.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5725 4.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9084 -6.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 5.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0620 3.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -8.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 3.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3326 2.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -7.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 3.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2097 1.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -6.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 2.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4665 4.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -5.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 1 40 1 0 0 0 0 2 25 1 0 0 0 0 2 41 2 0 0 0 0 3 26 2 0 0 0 0 3 42 1 0 0 0 0 4 26 1 0 0 0 0 4 43 2 0 0 0 0 5 27 2 0 0 0 0 5 44 1 0 0 0 0 6 27 1 0 0 0 0 6 45 2 0 0 0 0 7 29 2 0 0 0 0 7 46 1 0 0 0 0 8 30 2 0 0 0 0 8 47 1 0 0 0 0 9 28 2 0 0 0 0 9 57 1 0 0 0 0 10 28 1 0 0 0 0 10 58 2 0 0 0 0 11 29 1 0 0 0 0 11 59 2 0 0 0 0 12 30 1 0 0 0 0 12 60 2 0 0 0 0 13 31 2 0 0 0 0 13 48 1 0 0 0 0 14 32 2 0 0 0 0 14 49 1 0 0 0 0 15 33 2 0 0 0 0 15 50 1 0 0 0 0 16 34 2 0 0 0 0 16 51 1 0 0 0 0 17 35 2 0 0 0 0 17 52 1 0 0 0 0 18 36 2 0 0 0 0 18 53 1 0 0 0 0 19 37 2 0 0 0 0 19 54 1 0 0 0 0 20 38 2 0 0 0 0 20 55 1 0 0 0 0 21 39 2 0 0 0 0 21 56 1 0 0 0 0 22181 1 0 0 0 0 23182 1 0 0 0 0 24183 1 0 0 0 0 25106 1 0 0 0 0 26107 1 0 0 0 0 27108 1 0 0 0 0 28109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 31 64 1 0 0 0 0 31112 1 0 0 0 0 32 65 1 0 0 0 0 32113 1 0 0 0 0 33 66 1 0 0 0 0 33114 1 0 0 0 0 34 67 1 0 0 0 0 34115 1 0 0 0 0 35 68 1 0 0 0 0 35116 1 0 0 0 0 36 69 1 0 0 0 0 36117 1 0 0 0 0 37 93 1 0 0 0 0 37118 1 0 0 0 0 38 94 1 0 0 0 0 38119 1 0 0 0 0 39 95 1 0 0 0 0 39120 1 0 0 0 0 40 70 2 0 0 0 0 40124 1 0 0 0 0 41 70 1 0 0 0 0 41125 1 0 0 0 0 42 71 2 0 0 0 0 42126 1 0 0 0 0 43 71 1 0 0 0 0 43127 1 0 0 0 0 44 72 2 0 0 0 0 44128 1 0 0 0 0 45 72 1 0 0 0 0 45129 1 0 0 0 0 46 73 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0 0 0 0 115190 1 0 0 0 0 116176 2 0 0 0 0 116191 1 0 0 0 0 117177 2 0 0 0 0 117192 1 0 0 0 0 118178 2 0 0 0 0 118196 1 0 0 0 0 119179 2 0 0 0 0 119197 1 0 0 0 0 120180 2 0 0 0 0 120198 1 0 0 0 0 121186 1 6 0 0 0 121199 1 0 0 0 0 122187 1 6 0 0 0 122200 1 0 0 0 0 123188 1 6 0 0 0 123201 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71714461
ChEMBL	CHEMBL2375778
ZINC

Physicochemical Properties

Molecular Weight:	2808.26
ALogP:
MLogP:	6.41
XLogP:	14.637
# Rotatable Bonds:	51
Polar Surface Area:
# H-Bond Aceptor:	78
# H-Bond Donor:	42
# Rings:	0
# Heavy Atoms:	201

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