NPASS Natural Product

Natural Product: NPC41162

Natural Product ID:	NPC41162
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22N2O6S2
Standard InCHIKey:	FWPMSYUTOOUASJ-ZBRHZZJPSA-N
Standard InCHI:	InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m1/s1
Canonical SMILES:	CS[C@@]12C[C@H]3[C@H](N1C(=O)[C@]1(N(C2=O)[C@@H]2[C@@H](O)C=CC(=O)[C@H]2C1)SC)[C@@H](O)C=CC3=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
NPO33508	Phoma sp. OUCMDZ-1847	Species	Didymellaceae	Eukaryota				PMID[24370114]

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
NPT3140	Cell Line	MGC-803	Homo sapiens	IC50	=	4200	nM	19456120
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3500	nM	8158155
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	19459643
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	4000	nM	8277313
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	8277313

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 NPC41162 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	77
0.1-0.2	578
0.2-0.3	7883
0.3-0.4	17044
0.4-0.5	4845
0.5-0.6	421
0.6-0.7	25
0.7-0.8	12
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9262	High Similarity	NPC262880
0.9262	High Similarity	NPC247902
0.8062	Intermediate Similarity	NPC97580
0.8058	Intermediate Similarity	NPC276822
0.7874	Intermediate Similarity	NPC476155
0.7874	Intermediate Similarity	NPC470300
0.7874	Intermediate Similarity	NPC17581
0.7808	Intermediate Similarity	NPC475342
0.7795	Intermediate Similarity	NPC28542
0.7538	Intermediate Similarity	NPC470788
0.7388	Intermediate Similarity	NPC211848
0.7364	Intermediate Similarity	NPC272166
0.7176	Intermediate Similarity	NPC66007
0.7174	Intermediate Similarity	NPC8325
0.7154	Intermediate Similarity	NPC309731
0.7101	Intermediate Similarity	NPC220396
0.6912	Remote Similarity	NPC266910
0.6596	Remote Similarity	NPC309525
0.6573	Remote Similarity	NPC25327
0.6567	Remote Similarity	NPC314550
0.6533	Remote Similarity	NPC469800
0.6515	Remote Similarity	NPC207820
0.6471	Remote Similarity	NPC243412
0.6471	Remote Similarity	NPC471680
0.6429	Remote Similarity	NPC315188
0.6419	Remote Similarity	NPC82129
0.6393	Remote Similarity	NPC324506
0.6304	Remote Similarity	NPC271115
0.6304	Remote Similarity	NPC288629
0.6259	Remote Similarity	NPC120335
0.625	Remote Similarity	NPC469455
0.6194	Remote Similarity	NPC271562
0.6183	Remote Similarity	NPC188785
0.6174	Remote Similarity	NPC313348
0.6174	Remote Similarity	NPC475987
0.6115	Remote Similarity	NPC474984
0.6107	Remote Similarity	NPC474985
0.6087	Remote Similarity	NPC474995
0.6069	Remote Similarity	NPC36254
0.6016	Remote Similarity	NPC475975
0.6014	Remote Similarity	NPC59249
0.5974	Remote Similarity	NPC473955
0.597	Remote Similarity	NPC476877
0.594	Remote Similarity	NPC144714
0.594	Remote Similarity	NPC100810
0.5935	Remote Similarity	NPC315210
0.5935	Remote Similarity	NPC315848
0.5912	Remote Similarity	NPC476276
0.5903	Remote Similarity	NPC13351
0.5882	Remote Similarity	NPC476876
0.5874	Remote Similarity	NPC471109
0.5871	Remote Similarity	NPC25025
0.5828	Remote Similarity	NPC161644
0.5821	Remote Similarity	NPC77703
0.5809	Remote Similarity	NPC133420
0.5766	Remote Similarity	NPC476328
0.5766	Remote Similarity	NPC472856
0.5764	Remote Similarity	NPC471673
0.5764	Remote Similarity	NPC474006
0.5759	Remote Similarity	NPC247776
0.5759	Remote Similarity	NPC475278
0.5759	Remote Similarity	NPC309450
0.5759	Remote Similarity	NPC304299
0.5759	Remote Similarity	NPC475266
0.5742	Remote Similarity	NPC45813
0.5714	Remote Similarity	NPC302169
0.5714	Remote Similarity	NPC91036
0.5695	Remote Similarity	NPC470539
0.5685	Remote Similarity	NPC139867
0.5683	Remote Similarity	NPC474099
0.5682	Remote Similarity	NPC469739
0.5674	Remote Similarity	NPC476875
0.5669	Remote Similarity	NPC322672
0.5667	Remote Similarity	NPC476951
0.5664	Remote Similarity	NPC472536
0.5664	Remote Similarity	NPC103391
0.566	Remote Similarity	NPC71866
0.5655	Remote Similarity	NPC235625
0.5655	Remote Similarity	NPC174463
0.565	Remote Similarity	NPC475609
0.5646	Remote Similarity	NPC160688
0.5645	Remote Similarity	NPC226982
0.5645	Remote Similarity	NPC277341
0.5633	Remote Similarity	NPC89489
0.5625	Remote Similarity	NPC473525
0.5616	Remote Similarity	NPC471261
0.5615	Remote Similarity	NPC47230
0.5615	Remote Similarity	NPC17143
0.5612	Remote Similarity	NPC176773
0.561	Remote Similarity	NPC283783
0.5606	Remote Similarity	NPC313265
0.5603	Remote Similarity	NPC251122
0.5603	Remote Similarity	NPC473232

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC41162 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	87
0.1-0.2	312
0.2-0.3	2625
0.3-0.4	4570
0.4-0.5	1403
0.5-0.6	157
0.6-0.7	6
0.7-0.8	1
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
0.7364	Intermediate Similarity	NPD1000	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD2645	Approved
0.6403	Remote Similarity	NPD3159	Discontinued
0.6364	Remote Similarity	NPD3677	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD1806	Approved
0.6099	Remote Similarity	NPD1773	Discontinued
0.6013	Remote Similarity	NPD5767	Discontinued
0.5944	Remote Similarity	NPD2132	Phase 3
0.5931	Remote Similarity	NPD1748	Approved
0.5918	Remote Similarity	NPD2148	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD5265	Approved
0.5849	Remote Similarity	NPD5264	Approved
0.5833	Remote Similarity	NPD4126	Approved
0.5796	Remote Similarity	NPD6077	Discontinued
0.5769	Remote Similarity	NPD5004	Approved
0.5762	Remote Similarity	NPD7751	Phase 1
0.5725	Remote Similarity	NPD2147	Approved
0.5694	Remote Similarity	NPD961	Discontinued
0.5685	Remote Similarity	NPD1689	Approved
0.5685	Remote Similarity	NPD805	Approved
0.5685	Remote Similarity	NPD806	Approved
0.5664	Remote Similarity	NPD2100	Approved
0.5655	Remote Similarity	NPD2099	Approved
0.5652	Remote Similarity	NPD777	Phase 3
0.5634	Remote Similarity	NPD2090	Approved
0.5616	Remote Similarity	NPD7517	Approved
0.5616	Remote Similarity	NPD7519	Approved
0.5616	Remote Similarity	NPD7518	Approved

Structure

NPC41162 OpenBabel07101719522D 30 34 0 0 1 0 0 0 0 0999 V2000 0.5352 2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 1.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8061 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 0.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9401 0.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 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 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9890 0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 3.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.5181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 7 1 6 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 8 1 6 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 6 0 0 0 14 16 1 0 0 0 0 14 26 1 6 0 0 0 15 21 1 1 0 0 0 16 22 1 1 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 1 0 0 0 20 22 1 0 0 0 0 20 30 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	73890955
ChEMBL	CHEMBL3104419
ZINC

Physicochemical Properties

Molecular Weight:	450.09
ALogP:	-0.5496
MLogP:	2.56
XLogP:	-1.8
# Rotatable Bonds:	6
Polar Surface Area:	165.82
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

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