NPASS Natural Product

Natural Product: NPC44040

Natural Product ID:	NPC44040
Common Name:	Renieramycin N
IUPAC Name:
Synonyms:	Renieramycin N
Molecular Formula:	C31H35N3O9
Standard InCHIKey:	CYRXLYVOHCLIMN-TVNZNNQYSA-N
Standard InCHI:	InChI=1S/C31H35N3O9/c1-8-12(2)31(40)43-11-18-19-15(24(35)13(3)29(41-6)27(19)38)9-16-22-20-21(25(36)14(4)30(42-7)28(20)39)26(37)23(33(22)5)17(10-32)34(16)18/h8,16-18,22-23,26,36-37,39H,9,11H2,1-7H3/b12-8-/t16-,17-,18-,22-,23+,26-/m0/s1
Canonical SMILES:	N#C[C@@H]1N2[C@@H](COC(=O)/C(=CC)/C)C3=C(C[C@H]2[C@@H]2N([C@H]1[C@@H](O)c1c2c(O)c(c(c1O)C)OC)C)C(=O)C(=C(C3=O)OC)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
NPO32702	xestospongia sp.	Species	Petrosiidae	Eukaryota		Thailand		PMID[15217287]
NPO32702	xestospongia sp.	Species	Petrosiidae	Eukaryota		Thailand		PMID[14640515]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3558	Cell Line	QG-56		IC50	=	11	nM	6631435
NPT3558	Cell Line	QG-56		IC50	=	11	nM	12762798
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5.6	nM	6631435
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5.6	nM	20805391
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	6.7	nM	6631435
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	=	5.7	nM	16933872

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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 NPC44040 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	258
0.1-0.2	1199
0.2-0.3	3188
0.3-0.4	7915
0.4-0.5	6162
0.5-0.6	8107
0.6-0.7	3909
0.7-0.8	146
0.8-0.85	1
0.85-0.9	1
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.689	Remote Similarity	NPC198498
0.6893	Remote Similarity	NPC196447
0.6893	Remote Similarity	NPC477563
0.6893	Remote Similarity	NPC136508
0.6893	Remote Similarity	NPC212794

Showing 1 to 5 of 200 entries

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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 NPC44040 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	642
0.2-0.3	1277
0.3-0.4	2561
0.4-0.5	2721
0.5-0.6	1376
0.6-0.7	355
0.7-0.8	37
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
0.6396	Remote Similarity	NPD8360	Approved
0.6396	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6234	Discontinued
0.6402	Remote Similarity	NPD6166	Phase 2
0.6402	Remote Similarity	NPD6167	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC44040 OpenBabel07101718202D 43 47 0 0 1 0 0 0 0 0999 V2000 -5.8188 -4.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -7.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5509 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -6.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.8303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4887 -3.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2207 -3.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0868 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -1.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6227 -2.8303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9528 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -2.3060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9528 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -5.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -1.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -2.8303 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.9528 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -2.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -4.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -6.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 -3.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 0.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -4.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 3 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 31 1 0 0 0 0 13 24 1 0 0 0 0 13 29 2 0 0 0 0 14 25 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 1 0 0 0 17 23 1 0 0 0 0 17 34 1 6 0 0 0 18 19 1 0 0 0 0 18 34 1 1 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 20 1 1 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 6 0 0 0 24 35 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 6 0 0 0 27 29 1 0 0 0 0 27 38 2 0 0 0 0 28 30 2 0 0 0 0 28 39 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 40 2 0 0 0 0 31 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11284792
ChEMBL	CHEMBL510507
ZINC

Physicochemical Properties

Molecular Weight:	593.24
ALogP:	0.2648
MLogP:	3.55
XLogP:	-0.995
# Rotatable Bonds:	16
Polar Surface Area:	169.86
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	43

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