NPASS Natural Product

Natural Product: NPC32356

Natural Product ID:	NPC32356
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H28O4S2
Standard InCHIKey:	KWTCTHJCQNSERL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H28O4S2/c1-16(2)13-22(24)26-12-6-5-7-18-8-10-20(28-18)21-11-9-19(29-21)15-27-23(25)14-17(3)4/h8-11,16-17H,6,12-15H2,1-4H3
Canonical SMILES:	CC(CC(=O)OCCC#Cc1ccc(s1)c1ccc(s1)COC(=O)CC(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33375	eclipata prostrata	Species	NA	NA	Aerial parts			PMID[25443644]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1592	Individual Protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	750	nM	25646964

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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 NPC32356 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	138
0.1-0.2	1128
0.2-0.3	4105
0.3-0.4	10909
0.4-0.5	12645
0.5-0.6	1885
0.6-0.7	71
0.7-0.8	7
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5643	Remote Similarity	NPC322569
0.5643	Remote Similarity	NPC476281
0.5649	Remote Similarity	NPC151530
0.5649	Remote Similarity	NPC157473
0.5649	Remote Similarity	NPC156648

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32356 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	895
0.2-0.3	1547
0.3-0.4	3946
0.4-0.5	2102
0.5-0.6	485
0.6-0.7	33
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5603	Remote Similarity	NPD6287	Discontinued
0.5605	Remote Similarity	NPD6390	Discontinued
0.5605	Remote Similarity	NPD5049	Phase 3
0.5616	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD1970	Approved

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Structure

NPC32356 OpenBabel07101718282D 29 30 0 0 0 0 0 0 0 0999 V2000 9.5162 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5343 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 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 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2247 0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 3.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7937 1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.1303 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 3 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3343901
ZINC

Physicochemical Properties

Molecular Weight:	432.14
ALogP:	3.0836
MLogP:	3.33
XLogP:	6.158
# Rotatable Bonds:	15
Polar Surface Area:	109.08
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	29

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