NPASS Natural Product

Natural Product: NPC194439

Natural Product ID:	NPC194439
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C82H56O52
Standard InCHIKey:	OTEFXTOHJNWBLY-QHNYOMBNSA-N
Standard InCHI:	InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)96)71(111)129-67-65-41(15-121-75(115)21-9-32(88)50(99)56(105)43(21)45-23(77(117)127-65)11-34(90)52(101)58(45)107)124-81-69(67)131-79(119)25-13-36(92)54(103)60(109)62(25)123-40-8-20(5-31(87)49(40)98)74(114)134-82-70(132-80(120)26-14-37(93)55(104)61(110)63(26)126-64-38(94)6-19(7-39(64)95)73(113)133-81)68(130-72(112)18-3-29(85)48(97)30(86)4-18)66-42(125-82)16-122-76(116)22-10-33(89)51(100)57(106)44(22)46-24(78(118)128-66)12-35(91)53(102)59(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
Canonical SMILES:	Oc1cc2cc(c1Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]3[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC3)cc(c(c1O)O)O)O)O)OC(=O)c1cc(c(c(Oc3c(C(=O)O[C@H]4[C@H](OC2=O)O[C@@H]2COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]2[C@@H]4OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c5O)O)O)O)cc(O)c(c3O)O)c1)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	=	54200	nM	PubChem BioAssay data set
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	28700	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		CC50	>	100000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		CC50	=	84300	nM	27142753
NPT2	Others	Unspecified		CC50	=	95000	nM	27142753
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	19900	nM	DrugMatrix in vitro pharmacology data
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	24300	nM	DrugMatrix in vitro pharmacology data

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 NPC194439 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 NPC194439 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

NPC194439 OpenBabel07101718322D 134148 0 0 1 0 0 0 0 0999 V2000 -7.4669 -5.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1512 -6.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 5.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 5.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1547 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4070 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 -2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8595 1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3705 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 4.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3947 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3436 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 -6.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0284 -7.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0708 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2858 -2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 4.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 5.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 5.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -2.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2304 1.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9415 0.9494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5508 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1590 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1248 -7.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2269 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1012 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 6.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4669 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0378 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 2.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 5.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 4.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 5.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1076 0.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9415 1.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2040 -0.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0926 2.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4232 0.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2438 1.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8619 -1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 3.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7402 2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4863 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 1.4395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2438 0.9494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4404 -7.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8091 -7.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 6.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 6.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8308 2.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 -0.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3492 -3.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 5.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2588 -3.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 6.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 6.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 3.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 -8.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 7.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1430 0.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9317 1.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9800 -2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 3.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 -4.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 7.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6230 -1.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8532 -0.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 2.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 -3.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 6.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7655 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 3.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9214 3.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -1.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2560 2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -1.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1036 -2.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 4.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 4.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7952 2.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -2.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4497 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 5.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5300 -0.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0811 -1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 -0.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 2.4120 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 17 2 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 2 0 0 0 0 3 18 2 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 30 2 0 0 0 0 5 20 2 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 39 2 0 0 0 0 8 20 1 0 0 0 0 8 40 2 0 0 0 0 9 21 2 0 0 0 0 9 32 1 0 0 0 0 10 22 2 0 0 0 0 10 33 1 0 0 0 0 11 23 2 0 0 0 0 11 34 1 0 0 0 0 12 24 2 0 0 0 0 12 35 1 0 0 0 0 13 25 2 0 0 0 0 13 36 1 0 0 0 0 14 26 2 0 0 0 0 14 37 1 0 0 0 0 15121 1 0 0 0 0 16122 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 21 43 1 0 0 0 0 21 75 1 0 0 0 0 22 44 1 0 0 0 0 22 76 1 0 0 0 0 23 45 1 0 0 0 0 23 77 1 0 0 0 0 24 46 1 0 0 0 0 24 78 1 0 0 0 0 25 62 1 0 0 0 0 25 79 1 0 0 0 0 26 63 1 0 0 0 0 26 80 1 0 0 0 0 27 47 2 0 0 0 0 27 83 1 0 0 0 0 28 47 1 0 0 0 0 28 84 1 0 0 0 0 29 48 2 0 0 0 0 29 85 1 0 0 0 0 30 48 1 0 0 0 0 30 86 1 0 0 0 0 31 49 2 0 0 0 0 31 87 1 0 0 0 0 32 50 2 0 0 0 0 32 88 1 0 0 0 0 33 51 2 0 0 0 0 33 89 1 0 0 0 0 34 52 2 0 0 0 0 34 90 1 0 0 0 0 35 53 2 0 0 0 0 35 91 1 0 0 0 0 36 54 2 0 0 0 0 36 92 1 0 0 0 0 37 55 2 0 0 0 0 37 93 1 0 0 0 0 38 64 2 0 0 0 0 38 94 1 0 0 0 0 39 64 1 0 0 0 0 39 95 1 0 0 0 0 40 49 1 0 0 0 0 40123 1 0 0 0 0 41 15 1 1 0 0 0 41 65 1 0 0 0 0 41124 1 0 0 0 0 42 16 1 1 0 0 0 42 66 1 0 0 0 0 42125 1 0 0 0 0 43 45 1 0 0 0 0 43 56 2 0 0 0 0 44 46 1 0 0 0 0 44 57 2 0 0 0 0 45 58 2 0 0 0 0 46 59 2 0 0 0 0 47 96 1 0 0 0 0 48 97 1 0 0 0 0 49 98 1 0 0 0 0 50 56 1 0 0 0 0 50 99 1 0 0 0 0 51 57 1 0 0 0 0 51100 1 0 0 0 0 52 58 1 0 0 0 0 52101 1 0 0 0 0 53 59 1 0 0 0 0 53102 1 0 0 0 0 54 60 1 0 0 0 0 54103 1 0 0 0 0 55 61 1 0 0 0 0 55104 1 0 0 0 0 56105 1 0 0 0 0 57106 1 0 0 0 0 58107 1 0 0 0 0 59108 1 0 0 0 0 60 62 2 0 0 0 0 60109 1 0 0 0 0 61 63 2 0 0 0 0 61110 1 0 0 0 0 62123 1 0 0 0 0 63126 1 0 0 0 0 64126 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 6 0 0 0 66 68 1 0 0 0 0 66128 1 6 0 0 0 67 69 1 0 0 0 0 67129 1 1 0 0 0 68 70 1 0 0 0 0 68130 1 1 0 0 0 69 81 1 0 0 0 0 69131 1 6 0 0 0 70 82 1 0 0 0 0 70132 1 6 0 0 0 71111 2 0 0 0 0 71129 1 0 0 0 0 72112 2 0 0 0 0 72130 1 0 0 0 0 73113 2 0 0 0 0 73133 1 0 0 0 0 74114 2 0 0 0 0 74134 1 0 0 0 0 75115 2 0 0 0 0 75121 1 0 0 0 0 76116 2 0 0 0 0 76122 1 0 0 0 0 77117 2 0 0 0 0 77127 1 0 0 0 0 78118 2 0 0 0 0 78128 1 0 0 0 0 79119 2 0 0 0 0 79131 1 0 0 0 0 80120 2 0 0 0 0 80132 1 0 0 0 0 81124 1 1 0 0 0 81133 1 0 0 0 0 82125 1 1 0 0 0 82134 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16130408
ChEMBL	CHEMBL2375775
ZINC

Physicochemical Properties

Molecular Weight:	1872.17
ALogP:
MLogP:	4.76
XLogP:	9.615
# Rotatable Bonds:	34
Polar Surface Area:
# H-Bond Aceptor:	52
# H-Bond Donor:	28
# Rings:	0
# Heavy Atoms:	134

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs