NPASS Natural Product

Natural Product: NPC254925

Natural Product ID:	NPC254925
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C82H56O52
Standard InCHIKey:	YPSRDTZNKOFIAJ-QHNYOMBNSA-N
Standard InCHI:	InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)97)71(111)129-67-65-41(15-121-75(115)21-9-31(87)49(99)55(105)43(21)45-23(77(117)127-65)11-33(89)51(101)57(45)107)123-81-69(67)131-79(119)25-13-35(91)53(103)59(109)61(25)125-63-39(95)7-20(8-40(63)96)74(114)134-82-70(132-80(120)26-14-36(92)54(104)60(110)62(26)126-64-37(93)5-19(6-38(64)94)73(113)133-81)68(130-72(112)18-3-29(85)48(98)30(86)4-18)66-42(124-82)16-122-76(116)22-10-32(88)50(100)56(106)44(22)46-24(78(118)128-66)12-34(90)52(102)58(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(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)c(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	=	55900	nM	PubChem BioAssay data set
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	43000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		CC50	=	93600	nM	26547057
NPT2	Others	Unspecified		CC50	=	88300	nM	26547057
NPT2	Others	Unspecified		CC50	>	100000	nM	16038541
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	47800	nM	DrugMatrix in vitro pharmacology data
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	23000	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 NPC254925 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 NPC254925 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

NPC254925 OpenBabel07101718332D 134148 0 0 1 0 0 0 0 0999 V2000 -8.8646 4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6973 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 12.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -4.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 9.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 5.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 9.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8646 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 7.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 11.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -4.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 10.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 4.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6973 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5300 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 13.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -5.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6048 10.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 6.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 5.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 9.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7562 -1.1747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1240 11.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 11.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5300 4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 13.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -5.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 11.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 3.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 12.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5142 11.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 8.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5889 -0.6940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8685 7.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5889 0.2675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0358 7.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7562 0.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5339 7.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 7.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 11.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -3.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6121 9.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 7.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9235 0.2675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6973 3.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 6.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 4.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 1.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 14.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -6.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 10.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 5.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 2.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 4.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 0.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 3.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3627 4.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 3.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 14.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 -6.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1494 11.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -4.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 3.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 4.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 12.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 -4.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 12.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -4.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 2.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 5.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 8.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 8.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 12.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -4.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 8.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 6.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 10.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 8.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 5.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 8.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 7.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 6.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 7.8736 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 19 2 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 38 2 0 0 0 0 7 20 2 0 0 0 0 7 39 1 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 31 1 0 0 0 0 10 22 2 0 0 0 0 10 32 1 0 0 0 0 11 23 2 0 0 0 0 11 33 1 0 0 0 0 12 24 2 0 0 0 0 12 34 1 0 0 0 0 13 25 2 0 0 0 0 13 35 1 0 0 0 0 14 26 2 0 0 0 0 14 36 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 61 1 0 0 0 0 25 79 1 0 0 0 0 26 62 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 64 2 0 0 0 0 37 93 1 0 0 0 0 38 64 1 0 0 0 0 38 94 1 0 0 0 0 39 63 2 0 0 0 0 39 95 1 0 0 0 0 40 63 1 0 0 0 0 40 96 1 0 0 0 0 41 15 1 1 0 0 0 41 65 1 0 0 0 0 41123 1 0 0 0 0 42 16 1 1 0 0 0 42 66 1 0 0 0 0 42124 1 0 0 0 0 43 45 1 0 0 0 0 43 55 2 0 0 0 0 44 46 1 0 0 0 0 44 56 2 0 0 0 0 45 57 2 0 0 0 0 46 58 2 0 0 0 0 47 97 1 0 0 0 0 48 98 1 0 0 0 0 49 55 1 0 0 0 0 49 99 1 0 0 0 0 50 56 1 0 0 0 0 50100 1 0 0 0 0 51 57 1 0 0 0 0 51101 1 0 0 0 0 52 58 1 0 0 0 0 52102 1 0 0 0 0 53 59 1 0 0 0 0 53103 1 0 0 0 0 54 60 1 0 0 0 0 54104 1 0 0 0 0 55105 1 0 0 0 0 56106 1 0 0 0 0 57107 1 0 0 0 0 58108 1 0 0 0 0 59 61 2 0 0 0 0 59109 1 0 0 0 0 60 62 2 0 0 0 0 60110 1 0 0 0 0 61125 1 0 0 0 0 62126 1 0 0 0 0 63125 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 81123 1 1 0 0 0 81133 1 0 0 0 0 82124 1 1 0 0 0 82134 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16131652
ChEMBL	CHEMBL2375777
ZINC

Physicochemical Properties

Molecular Weight:	1872.17
ALogP:
MLogP:	4.76
XLogP:	9.186
# 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