NPASS Natural Product

Natural Product: NPC25025

Natural Product ID:	NPC25025
Common Name:	Renieramycin O
IUPAC Name:
Synonyms:	Renieramycin O
Molecular Formula:	C31H33N3O9
Standard InCHIKey:	GBUWZFVJCKIAMH-TVNZNNQYSA-N
Standard InCHI:	InChI=1S/C31H33N3O9/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/h8,16-18,22-23,26,37H,9,11H2,1-7H3/b12-8-/t16-,17-,18-,22-,23+,26-/m0/s1
Canonical SMILES:	N#C[C@@H]1N2[C@@H](CC3=C([C@@H]2COC(=O)/C(=CC)/C)C(=O)C(=C(C3=O)C)OC)[C@@H]2N([C@H]1[C@@H](O)C1=C2C(=O)C(=C(C1=O)C)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	4

Activity Type	# Activity
Cell Line	4

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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	=	40	nM	6631435
NPT3558	Cell Line	QG-56		IC50	=	40	nM	23876104
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	28	nM	23876104
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	28	nM	PubChem BioAssay data set

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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 NPC25025 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	103
0.1-0.2	742
0.2-0.3	4271
0.3-0.4	15732
0.4-0.5	9152
0.5-0.6	866
0.6-0.7	14
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC475642
0.5606	Remote Similarity	NPC296589
0.5612	Remote Similarity	NPC472167
0.5612	Remote Similarity	NPC472166
0.5614	Remote Similarity	NPC174336

Showing 1 to 5 of 129 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 NPC25025 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	94
0.1-0.2	550
0.2-0.3	2766
0.3-0.4	4162
0.4-0.5	1454
0.5-0.6	128
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5634	Remote Similarity	NPD1407	Approved
0.5638	Remote Similarity	NPD869	Approved
0.5649	Remote Similarity	NPD8340	Approved
0.5649	Remote Similarity	NPD8299	Approved
0.5649	Remote Similarity	NPD8342	Approved

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Structure

NPC25025 OpenBabel07101718222D 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 1 0 0 0 0 14 30 2 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 2 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 1 0 0 0 0 28 39 2 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	11478862
ChEMBL	CHEMBL503821
ZINC

Physicochemical Properties

Molecular Weight:	591.22
ALogP:	0.5598
MLogP:	3.55
XLogP:	-0.88
# Rotatable Bonds:	14
Polar Surface Area:	163.54
# H-Bond Aceptor:	12
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	43

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