NPASS Natural Product

Natural Product: NPC473886

Natural Product ID:	NPC473886
Common Name:	Kr-025
IUPAC Name:	methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
Synonyms:	KR-025
Molecular Formula:	C26H34N2O4S2
Standard InCHIKey:	RZSYGLBUQJUZDO-YOKJTRFJSA-N
Standard InCHI:	InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-27-15-23(34-25)26-28-20(16-33-26)12-13-21(30-5)19(4)22(31-6)14-24(29)32-7/h8-19,21H,1-7H3/b10-8+,11-9+,13-12+,22-14+/t18-,19+,21-/m0/s1
Canonical SMILES:	CO[C@H]([C@H](/C(=CC(=O)OC)/OC)C)/C=C/c1csc(n1)c1cnc(s1)[C@H](/C=C/C=C/C(C)C)C
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
NPO5522	Myxococcus fulvus	Species	Myxococcaceae	Bacteria				PMID[10096868]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	4.00E-05	ug/ml	17335940
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	6.00E-05	ug/ml	24020806
NPT574	Cell Line	XF498	Homo sapiens	IC50	=	3.00E-05	ug/ml	24020806
NPT81	Cell Line	A549	Homo sapiens	IC50	=	2.00E-05	ug/ml	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	0.0085	ug/ml	25763602

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 NPC473886 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	3650
0.2-0.3	21443
0.3-0.4	3383
0.4-0.5	2004
0.5-0.6	193
0.6-0.7	34
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8535	High Similarity	NPC14101
0.6301	Remote Similarity	NPC469801
0.6215	Remote Similarity	NPC473398
0.6193	Remote Similarity	NPC474069
0.618	Remote Similarity	NPC119481
0.6146	Remote Similarity	NPC164228
0.6145	Remote Similarity	NPC475683
0.6145	Remote Similarity	NPC474102
0.6145	Remote Similarity	NPC21449
0.6145	Remote Similarity	NPC157194
0.6145	Remote Similarity	NPC474080
0.6145	Remote Similarity	NPC474079
0.6129	Remote Similarity	NPC153467
0.6111	Remote Similarity	NPC474067
0.6102	Remote Similarity	NPC319751
0.6098	Remote Similarity	NPC138562
0.6089	Remote Similarity	NPC474064
0.6089	Remote Similarity	NPC474103
0.6089	Remote Similarity	NPC474068
0.6089	Remote Similarity	NPC82436
0.6077	Remote Similarity	NPC474090
0.6077	Remote Similarity	NPC61667
0.6077	Remote Similarity	NPC32583
0.6077	Remote Similarity	NPC109498
0.6077	Remote Similarity	NPC163147
0.6077	Remote Similarity	NPC252616
0.6077	Remote Similarity	NPC45576
0.6044	Remote Similarity	NPC224609
0.6044	Remote Similarity	NPC268063
0.6033	Remote Similarity	NPC315252
0.6024	Remote Similarity	NPC475568
0.6022	Remote Similarity	NPC474094
0.6022	Remote Similarity	NPC475737
0.6022	Remote Similarity	NPC185665
0.6011	Remote Similarity	NPC475920
0.5989	Remote Similarity	NPC154873
0.5946	Remote Similarity	NPC127775
0.5946	Remote Similarity	NPC474538
0.5924	Remote Similarity	NPC202591
0.5917	Remote Similarity	NPC475604
0.5913	Remote Similarity	NPC257511
0.5902	Remote Similarity	NPC206724
0.5902	Remote Similarity	NPC474515
0.5865	Remote Similarity	NPC143325
0.5864	Remote Similarity	NPC476103
0.5862	Remote Similarity	NPC474070
0.5854	Remote Similarity	NPC214375
0.5843	Remote Similarity	NPC278902
0.5838	Remote Similarity	NPC212214
0.5806	Remote Similarity	NPC21126
0.5805	Remote Similarity	NPC478254
0.5805	Remote Similarity	NPC478253
0.5795	Remote Similarity	NPC475534
0.5795	Remote Similarity	NPC476080
0.5795	Remote Similarity	NPC161242
0.5789	Remote Similarity	NPC75498
0.5779	Remote Similarity	NPC49051
0.5775	Remote Similarity	NPC52587
0.5774	Remote Similarity	NPC51692
0.5771	Remote Similarity	NPC188104
0.5765	Remote Similarity	NPC475330
0.5753	Remote Similarity	NPC75135
0.5745	Remote Similarity	NPC231110
0.5736	Remote Similarity	NPC25316
0.5736	Remote Similarity	NPC174652
0.5736	Remote Similarity	NPC229160
0.5736	Remote Similarity	NPC263485
0.5729	Remote Similarity	NPC470146
0.5729	Remote Similarity	NPC101980
0.5729	Remote Similarity	NPC97078
0.5722	Remote Similarity	NPC169586
0.5714	Remote Similarity	NPC312887
0.5668	Remote Similarity	NPC477815
0.5642	Remote Similarity	NPC104049
0.564	Remote Similarity	NPC89592
0.5631	Remote Similarity	NPC239660
0.5631	Remote Similarity	NPC106235
0.5604	Remote Similarity	NPC475390
0.56	Remote Similarity	NPC161143

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473886 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	782
0.2-0.3	2550
0.3-0.4	3241
0.4-0.5	2160
0.5-0.6	280
0.6-0.7	13
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6612	Remote Similarity	NPD754	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD8071	Approved
0.6293	Remote Similarity	NPD8260	Approved
0.6193	Remote Similarity	NPD649	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD6205	Discontinued
0.6111	Remote Similarity	NPD4949	Discontinued
0.6082	Remote Similarity	NPD1745	Approved
0.608	Remote Similarity	NPD3288	Approved
0.6051	Remote Similarity	NPD2416	Approved
0.6051	Remote Similarity	NPD2417	Approved
0.6022	Remote Similarity	NPD6907	Phase 2
0.6011	Remote Similarity	NPD4436	Clinical (unspecified phase)
0.601	Remote Similarity	NPD2015	Discontinued
0.597	Remote Similarity	NPD2717	Phase 2
0.5922	Remote Similarity	NPD5259	Phase 3
0.5922	Remote Similarity	NPD5502	Approved
0.5922	Remote Similarity	NPD5503	Approved
0.5918	Remote Similarity	NPD6270	Approved
0.5916	Remote Similarity	NPD3333	Approved
0.5916	Remote Similarity	NPD3332	Approved
0.5876	Remote Similarity	NPD5755	Clinical (unspecified phase)
0.5829	Remote Similarity	NPD704	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD6916	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD6910	Phase 3
0.5792	Remote Similarity	NPD1977	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD4928	Approved
0.5778	Remote Similarity	NPD4929	Approved
0.5778	Remote Similarity	NPD4930	Approved
0.5765	Remote Similarity	NPD2957	Phase 2
0.5747	Remote Similarity	NPD1083	Clinical (unspecified phase)
0.5722	Remote Similarity	NPD6911	Discontinued
0.5686	Remote Similarity	NPD981	Phase 2
0.5678	Remote Similarity	NPD952	Approved
0.5671	Remote Similarity	NPD7816	Clinical (unspecified phase)
0.567	Remote Similarity	NPD6170	Phase 2
0.5665	Remote Similarity	NPD5047	Clinical (unspecified phase)
0.5642	Remote Similarity	NPD7496	Phase 2
0.564	Remote Similarity	NPD5144	Discontinued
0.5631	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD3469	Phase 3
0.5621	Remote Similarity	NPD6121	Clinical (unspecified phase)
0.5617	Remote Similarity	NPD6276	Discontinued
0.5616	Remote Similarity	NPD5524	Approved
0.5616	Remote Similarity	NPD5523	Approved

Structure

NPC473886 OpenBabel07101719252D 34 35 0 0 1 0 0 0 0 0999 V2000 -8.0370 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3971 4.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7498 3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 2.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 3.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7280 3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 2.6736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9431 2.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 1.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8566 2.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 4.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 5.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 2.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 3.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 2.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 18 3 1 6 0 0 0 18 25 1 0 0 0 0 19 4 1 1 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 21 13 1 1 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 29 2 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559007
ChEMBL	CHEMBL454310
ZINC

Physicochemical Properties

Molecular Weight:	502.20
ALogP:	3.1958
MLogP:	3.44
XLogP:	5.958
# Rotatable Bonds:	20
Polar Surface Area:	127.02
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	34

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Structure MOL file
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