NPASS Natural Product

Natural Product: NPC120917

Natural Product ID:	NPC120917
Common Name:	Ulithiacyclamide
IUPAC Name:
Synonyms:	Ulithiacyclamide
Molecular Formula:	C32H42N8O6S4
Standard InCHIKey:	FSUFGKVPTHSJKC-OFGHLPPXSA-N
Standard InCHI:	InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)/t15-,16-,17-,18-,21-,22-,23+,24+/m1/s1
Canonical SMILES:	CC(C[C@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](N=C(c3nc1sc3)O)C1=N[C@@H]([C@H](O1)C)C(=N[C@@H](c1nc(C(=N2)O)cs1)CC(C)C)O)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
NPO4712	Lissoclinum patella	Species	Didemnidae	Eukaryota				PMID[2809606]

Biological Activity

Activity Type	# Activity
IC50	7
Others	1

Activity Type	# Activity
Cell Line	7
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		LC50	=	3000	nM	10.1584/jpestics.27.127
NPT137	Cell Line	L1210	Mus musculus	IC50	=	0.35	ug/ml	12444673
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	0.01	ug/ml	12444673
NPT550	Cell Line	T-24	Homo sapiens	IC50	=	0.15	ug/ml	26230970
NPT6463	Cell Line	MRC5CV1	Homo sapiens	IC50	=	0.04	ug/ml	26230970
NPT6463	Cell Line	MRC5CV1	Homo sapiens	IC50	=	0.22	ug/ml	25781655
NPT550	Cell Line	T-24	Homo sapiens	IC50	=	0.1	ug/ml	25781655
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.035	ug/ml	23376010

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 NPC120917 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	112
0.1-0.2	14371
0.2-0.3	13098
0.3-0.4	3007
0.4-0.5	191
0.5-0.6	69
0.6-0.7	20
0.7-0.8	15
0.8-0.85	0
0.85-0.9	2
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9603	High Similarity	NPC74917
0.9286	High Similarity	NPC89592
0.9274	High Similarity	NPC51692
0.9032	High Similarity	NPC135558
0.8968	High Similarity	NPC267605
0.872	High Similarity	NPC214375
0.775	Intermediate Similarity	NPC174652
0.7688	Intermediate Similarity	NPC475330
0.764	Intermediate Similarity	NPC263485
0.764	Intermediate Similarity	NPC229160
0.764	Intermediate Similarity	NPC25316
0.7622	Intermediate Similarity	NPC103268
0.7551	Intermediate Similarity	NPC475390
0.7532	Intermediate Similarity	NPC237219
0.7516	Intermediate Similarity	NPC475534
0.7516	Intermediate Similarity	NPC476080
0.7407	Intermediate Similarity	NPC161242
0.7208	Intermediate Similarity	NPC50274
0.7099	Intermediate Similarity	NPC164006
0.7099	Intermediate Similarity	NPC476103
0.7037	Intermediate Similarity	NPC24990
0.6954	Remote Similarity	NPC469801
0.6937	Remote Similarity	NPC522
0.6937	Remote Similarity	NPC56058
0.6886	Remote Similarity	NPC132662
0.6829	Remote Similarity	NPC34319
0.6748	Remote Similarity	NPC222391
0.6728	Remote Similarity	NPC201014
0.6728	Remote Similarity	NPC110129
0.6727	Remote Similarity	NPC256912
0.6606	Remote Similarity	NPC475554
0.6603	Remote Similarity	NPC319751
0.6543	Remote Similarity	NPC217981
0.6519	Remote Similarity	NPC473398
0.6509	Remote Similarity	NPC134480
0.6478	Remote Similarity	NPC119481
0.6471	Remote Similarity	NPC473704
0.6364	Remote Similarity	NPC216720
0.6325	Remote Similarity	NPC210424
0.6044	Remote Similarity	NPC329961
0.6	Remote Similarity	NPC96016
0.5978	Remote Similarity	NPC165538
0.5956	Remote Similarity	NPC122427
0.5954	Remote Similarity	NPC101980
0.5954	Remote Similarity	NPC470146
0.5954	Remote Similarity	NPC97078
0.5738	Remote Similarity	NPC49051
0.5731	Remote Similarity	NPC315252
0.568	Remote Similarity	NPC14101

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC120917 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	105
0.1-0.2	1374
0.2-0.3	4584
0.3-0.4	2797
0.4-0.5	279
0.5-0.6	21
0.6-0.7	1
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
0.6929	Remote Similarity	NPD9579	Approved
0.581	Remote Similarity	NPD2957	Phase 2
0.5706	Remote Similarity	NPD6915	Approved
0.5658	Remote Similarity	NPD6121	Clinical (unspecified phase)

Structure

NPC120917 OpenBabel07101719252D 50 55 0 0 1 0 0 0 0 0999 V2000 3.2820 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0283 -0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -2.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0725 1.6928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5979 -0.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4007 0.4446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7404 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.4512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7290 1.8258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9862 -2.8866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4924 2.5815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9862 1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 1.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -2.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 0.7233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -1.4841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -3.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 2.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 2.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 2.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -2.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 1.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -0.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -0.5150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -0.9848 0.0000 S 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 2 0 0 0 0 9 47 1 0 0 0 0 10 20 2 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 15 5 1 6 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 6 1 6 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 17 7 1 1 0 0 0 17 31 1 0 0 0 0 17 33 1 0 0 0 0 18 8 1 1 0 0 0 18 32 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 11 1 6 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 22 12 1 6 0 0 0 22 30 1 0 0 0 0 22 35 1 0 0 0 0 23 27 1 1 0 0 0 23 39 1 0 0 0 0 24 28 1 1 0 0 0 24 40 1 0 0 0 0 25 35 2 3 0 0 0 25 41 1 0 0 0 0 26 36 2 3 0 0 0 26 42 1 0 0 0 0 27 33 2 3 0 0 0 27 43 1 0 0 0 0 28 34 2 3 0 0 0 28 44 1 0 0 0 0 29 39 2 0 0 0 0 29 45 1 0 0 0 0 30 40 2 0 0 0 0 30 46 1 0 0 0 0 31 37 2 0 0 0 0 31 47 1 0 0 0 0 32 38 2 0 0 0 0 32 48 1 0 0 0 0 49 50 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44593594
ChEMBL	CHEMBL502961
ZINC

Physicochemical Properties

Molecular Weight:	762.21
ALogP:	2.8988
MLogP:	3
XLogP:	4.74
# Rotatable Bonds:	14
Polar Surface Area:	306.4
# H-Bond Aceptor:	14
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	50

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