NPASS Natural Product

Natural Product: NPC237260

Natural Product ID:	NPC237260
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C82H56O52
Standard InCHIKey:	VLGWWDSHLSYKKP-QHNYOMBNSA-N
Standard InCHI:	InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-33(89)51(99)57(105)43(21)45-23(77(117)127-65)11-35(91)53(101)59(45)107)125-81-69(67)131-79(119)25-13-37(93)55(103)61(109)63(25)123-40-8-20(6-32(88)50(40)98)74(114)134-82-70(132-80(120)26-14-38(94)56(104)62(110)64(26)124-39-7-19(73(113)133-81)5-31(87)49(39)97)68(130-72(112)18-3-29(85)48(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-34(90)52(100)58(106)44(22)46-24(78(118)128-66)12-36(92)54(102)60(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(c1O)Oc1c(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(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(O)c(c1)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
NPO33012	myricaria bracteata	Species	Tamaricaceae	Eukaryota				PMID[25918997]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	4430	nM	17253859
NPT2	Others	Unspecified		IC50	=	42910	nM	15497935

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 NPC237260 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 NPC237260 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

NPC237260 OpenBabel07101718282D 134148 0 0 1 0 0 0 0 0999 V2000 -8.2030 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9350 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 3.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9549 3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6983 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 4.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6096 2.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2648 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5091 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2030 -3.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9350 -3.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 6.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 6.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9267 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6433 -1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 6.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 1.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9909 0.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5466 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2648 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -4.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 4.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2085 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1303 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3991 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 3.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -3.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5184 1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2098 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 6.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 0.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9909 1.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2030 0.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1248 2.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3369 0.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2588 1.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0690 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5091 3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 3.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3369 1.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2588 0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3369 -4.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8010 -4.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 6.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 6.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 2.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6168 3.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 -0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8326 -2.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 5.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -3.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 6.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 7.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 4.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 -1.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1803 1.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 1.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3441 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 4.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -4.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 7.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8001 0.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 2.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9656 0.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -3.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 6.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9350 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 3.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 4.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -1.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9245 3.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -1.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3769 -1.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 4.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 -1.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 4.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 3.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 5.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2030 2.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6096 0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2030 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 3.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0781 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0781 2.9319 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 31 1 0 0 0 0 6 20 2 0 0 0 0 6 32 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 33 1 0 0 0 0 10 22 2 0 0 0 0 10 34 1 0 0 0 0 11 23 2 0 0 0 0 11 35 1 0 0 0 0 12 24 2 0 0 0 0 12 36 1 0 0 0 0 13 25 2 0 0 0 0 13 37 1 0 0 0 0 14 26 2 0 0 0 0 14 38 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 63 1 0 0 0 0 25 79 1 0 0 0 0 26 64 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 56 2 0 0 0 0 38 94 1 0 0 0 0 39 49 1 0 0 0 0 39124 1 0 0 0 0 40 50 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 41125 1 0 0 0 0 42 16 1 1 0 0 0 42 66 1 0 0 0 0 42126 1 0 0 0 0 43 45 1 0 0 0 0 43 57 2 0 0 0 0 44 46 1 0 0 0 0 44 58 2 0 0 0 0 45 59 2 0 0 0 0 46 60 2 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 51 57 1 0 0 0 0 51 99 1 0 0 0 0 52 58 1 0 0 0 0 52100 1 0 0 0 0 53 59 1 0 0 0 0 53101 1 0 0 0 0 54 60 1 0 0 0 0 54102 1 0 0 0 0 55 61 1 0 0 0 0 55103 1 0 0 0 0 56 62 1 0 0 0 0 56104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 61 63 2 0 0 0 0 61109 1 0 0 0 0 62 64 2 0 0 0 0 62110 1 0 0 0 0 63123 1 0 0 0 0 64124 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 81125 1 1 0 0 0 81133 1 0 0 0 0 82126 1 1 0 0 0 82134 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16143906
ChEMBL	CHEMBL3581892
ZINC

Physicochemical Properties

Molecular Weight:	1872.17
ALogP:
MLogP:	4.76
XLogP:	10.044
# Rotatable Bonds:	34
Polar Surface Area:
# H-Bond Aceptor:	52
# H-Bond Donor:	28
# Rings:	0
# Heavy Atoms:	134

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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