NPASS Natural Product

Natural Product: NPC214375

Natural Product ID:	NPC214375
Common Name:	Bistratamide J
IUPAC Name:
Synonyms:	Bistratamide J
Molecular Formula:	C25H36N6O5S2
Standard InCHIKey:	QYWGBWCDPYJCGC-RUZYHRDJSA-N
Standard InCHI:	InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1
Canonical SMILES:	C[C@H]([C@@H]1N=C(O)[C@@H](N=C(O)c2csc(n2)[C@@H](N=C(c2nc([C@@H](N=C1O)C(C)C)sc2)O)C(C)C)C(C)C)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
NPO22842	Lissoclinum bistratum	Species	Didemnidae	Eukaryota				PMID[12608858]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1	ug/ml	12608858

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 NPC214375 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	101
0.1-0.2	16177
0.2-0.3	11578
0.3-0.4	2769
0.4-0.5	151
0.5-0.6	71
0.6-0.7	29
0.7-0.8	7
0.8-0.85	0
0.85-0.9	4
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9397	High Similarity	NPC51692
0.9083	High Similarity	NPC89592
0.8814	High Similarity	NPC135558
0.879	High Similarity	NPC74917
0.872	High Similarity	NPC120917
0.8595	High Similarity	NPC267605
0.7761	Intermediate Similarity	NPC103268
0.7676	Intermediate Similarity	NPC50274
0.7554	Intermediate Similarity	NPC475390
0.7297	Intermediate Similarity	NPC237219
0.719	Intermediate Similarity	NPC476103
0.7124	Intermediate Similarity	NPC34319
0.7078	Intermediate Similarity	NPC164006
0.6962	Remote Similarity	NPC475534
0.6962	Remote Similarity	NPC161242
0.6962	Remote Similarity	NPC476080
0.6928	Remote Similarity	NPC222391
0.6923	Remote Similarity	NPC469801
0.6908	Remote Similarity	NPC110129
0.6908	Remote Similarity	NPC201014
0.6903	Remote Similarity	NPC256912
0.6855	Remote Similarity	NPC132662
0.6813	Remote Similarity	NPC475330
0.677	Remote Similarity	NPC25316
0.677	Remote Similarity	NPC174652
0.677	Remote Similarity	NPC263485
0.677	Remote Similarity	NPC229160
0.6711	Remote Similarity	NPC217981
0.6554	Remote Similarity	NPC319751
0.6478	Remote Similarity	NPC24990
0.6474	Remote Similarity	NPC210424
0.6467	Remote Similarity	NPC473398
0.6456	Remote Similarity	NPC475554
0.6424	Remote Similarity	NPC119481
0.642	Remote Similarity	NPC473704
0.641	Remote Similarity	NPC216720
0.6369	Remote Similarity	NPC56058
0.6369	Remote Similarity	NPC522
0.6358	Remote Similarity	NPC134480
0.6139	Remote Similarity	NPC315252
0.609	Remote Similarity	NPC14101
0.6028	Remote Similarity	NPC475568
0.593	Remote Similarity	NPC96016
0.5929	Remote Similarity	NPC278902
0.5903	Remote Similarity	NPC475604
0.5887	Remote Similarity	NPC137705
0.5886	Remote Similarity	NPC122427
0.5886	Remote Similarity	NPC329961
0.5879	Remote Similarity	NPC101980
0.5879	Remote Similarity	NPC470146
0.5879	Remote Similarity	NPC97078
0.5854	Remote Similarity	NPC473886
0.5839	Remote Similarity	NPC474070
0.5819	Remote Similarity	NPC165538
0.5685	Remote Similarity	NPC275393
0.5664	Remote Similarity	NPC86490
0.5664	Remote Similarity	NPC145047

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC214375 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	90
0.1-0.2	1489
0.2-0.3	4615
0.3-0.4	2661
0.4-0.5	277
0.5-0.6	27
0.6-0.7	1
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
0.7154	Intermediate Similarity	NPD9579	Approved
0.6115	Remote Similarity	NPD6121	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD878	Approved
0.5814	Remote Similarity	NPD879	Approved
0.5813	Remote Similarity	NPD6915	Approved
0.564	Remote Similarity	NPD2957	Phase 2

Structure

CID214375 OpenBabel06191716002D 38 40 0 0 1 0 0 0 0 0999 V2000 -4.8334 3.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 4.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 2.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 3.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -2.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.2738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1645 3.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 1.7722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4919 3.2934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4622 -1.2824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1190 -0.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0594 3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 3.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 0.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 2.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 2.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 3.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 0.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 3.0344 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 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 8 14 2 0 0 0 0 8 37 1 0 0 0 0 9 15 2 0 0 0 0 9 38 1 0 0 0 0 13 7 1 6 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 10 1 6 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 11 1 6 0 0 0 17 24 1 0 0 0 0 17 29 1 0 0 0 0 18 12 1 6 0 0 0 18 25 1 0 0 0 0 18 30 1 0 0 0 0 19 13 1 6 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 28 2 3 0 0 0 20 33 1 0 0 0 0 21 29 2 3 0 0 0 21 34 1 0 0 0 0 22 31 2 3 0 0 0 22 35 1 0 0 0 0 23 30 2 3 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10951899
ChEMBL	CHEMBL500907
ZINC

Physicochemical Properties

Molecular Weight:	564.22
ALogP:	1.4749
MLogP:	2.78
XLogP:	3.37
# Rotatable Bonds:	16
Polar Surface Area:	232.85
# H-Bond Aceptor:	11
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	38

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