NPASS Natural Product

Natural Product: NPC469800

Natural Product ID:	NPC469800
Common Name:	Epicoccin E
IUPAC Name:
Synonyms:	Epicoccin E
Molecular Formula:	C18H18N2O7S2
Standard InCHIKey:	KVJHKMONYMMFLY-KZOHNSNHSA-N
Standard InCHI:	InChI=1S/C18H18N2O7S2/c21-6-1-7-11(23)8-4(6)2-17(28-7)15(26)20-9-5-3-18(20,16(27)19(8)17)29-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2/t4-,5+,7+,8-,9-,11-,12+,13+,14+,17+,18+/m0/s1
Canonical SMILES:	O=C1C[C@H]2S[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@]12N(C4=O)[C@@H]3[C@@H](O)[C@H]([C@H](S1)C(=O)[C@@H]3C2)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
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota		The fungus is isolated from the leaves of L. rhodostegia, collected in June 2007 at Nanning, Guangxi Province, China	2007-JUN	PMID[20550196]
NPO33508	Phoma sp. OUCMDZ-1847	Species	Didymellaceae	Eukaryota				PMID[24370114]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	1980	nM	PubChem BioAssay data set

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 NPC469800 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	164
0.1-0.2	3125
0.2-0.3	18355
0.3-0.4	8458
0.4-0.5	730
0.5-0.6	42
0.6-0.7	5
0.7-0.8	2
0.8-0.85	4
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9265	High Similarity	NPC243412
0.8855	High Similarity	NPC8325
0.8636	High Similarity	NPC220396
0.8571	High Similarity	NPC25327
0.8321	Intermediate Similarity	NPC266910
0.8271	Intermediate Similarity	NPC211848
0.8154	Intermediate Similarity	NPC28542
0.8062	Intermediate Similarity	NPC309731
0.7669	Intermediate Similarity	NPC271115
0.7635	Intermediate Similarity	NPC276822
0.6533	Remote Similarity	NPC41162
0.6443	Remote Similarity	NPC262880
0.6443	Remote Similarity	NPC247902
0.6306	Remote Similarity	NPC88943
0.6149	Remote Similarity	NPC956
0.5789	Remote Similarity	NPC475342
0.5695	Remote Similarity	NPC17581
0.5695	Remote Similarity	NPC476155
0.5658	Remote Similarity	NPC470788

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469800 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	1370
0.2-0.3	5150
0.3-0.4	2209
0.4-0.5	295
0.5-0.6	28
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
0.6049	Remote Similarity	NPD5193	Discontinued

Structure

NPC469800 OpenBabel07101718242D 29 35 0 0 1 0 0 0 0 0999 V2000 -1.5838 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 0.2172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6034 0.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4223 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 0.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6186 1.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 -0.5918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2341 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 1.3092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8657 -0.8649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5597 -0.8066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5205 -0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8015 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -0.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0645 0.7172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6675 0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -0.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 2.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -1.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 0.2595 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 6 1 0 0 0 0 4 2 1 6 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 21 2 0 0 0 0 7 1 1 1 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 6 0 0 0 9 12 1 0 0 0 0 9 20 1 1 0 0 0 10 22 2 0 0 0 0 11 23 1 1 0 0 0 12 13 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 25 1 1 0 0 0 14 10 1 6 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 26 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 2 0 0 0 0 17 2 1 1 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 3 1 1 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44614132
ChEMBL	CHEMBL1173393
ZINC

Physicochemical Properties

Molecular Weight:	438.06
ALogP:	-2.1598
MLogP:	2.23
XLogP:	-4.227
# Rotatable Bonds:	3
Polar Surface Area:	186.05
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	29

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