NPASS Natural Product

Natural Product: NPC472543

Natural Product ID:	NPC472543
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H41N2
Standard InCHIKey:	GOKZRTRDERJNTF-LAKDAWJBSA-N
Standard InCHI:	InChI=1S/C26H41N2/c1-2-4-6-8-13-24-17-16-23-14-9-10-15-25(23)26(24)21-28-20-12-19-27(22-28)18-11-7-5-3-1/h5,7-8,13,16-17,22-26H,1-4,6,9-12,14-15,18-21H2/q+1/b7-5-,13-8+/t23-,24+,25+,26+/m0/s1
Canonical SMILES:	C1CCC/C=CCC[N+]2=CN(C[C@@H]3[C@H](/C=C/C1)C=C[C@H]1[C@H]3CCCC1)CCC2
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
NPO33415	neopetrosia cf exigua	Species	Petrosiidae	Eukaryota				PMID[25585025]

Biological Activity

Activity Type	# Activity
GI50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT399	Cell Line	SF-295	Homo sapiens	GI50	>	20000	nM	20579892
NPT376	Cell Line	A498	Homo sapiens	GI50	>	20000	nM	671468
NPT371	Cell Line	UO-31	Homo sapiens	GI50	>	20000	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 NPC472543 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	211
0.1-0.2	3087
0.2-0.3	18461
0.3-0.4	8016
0.4-0.5	970
0.5-0.6	122
0.6-0.7	18
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7571	Intermediate Similarity	NPC472544
0.7246	Intermediate Similarity	NPC231129
0.7222	Intermediate Similarity	NPC476559
0.7143	Intermediate Similarity	NPC82919
0.6667	Remote Similarity	NPC153803
0.6582	Remote Similarity	NPC265789
0.6582	Remote Similarity	NPC21773
0.6463	Remote Similarity	NPC7214
0.642	Remote Similarity	NPC476904
0.6279	Remote Similarity	NPC474122
0.6265	Remote Similarity	NPC174803
0.6265	Remote Similarity	NPC259989
0.625	Remote Similarity	NPC471867
0.6207	Remote Similarity	NPC471868
0.6145	Remote Similarity	NPC125828
0.6133	Remote Similarity	NPC311809
0.6104	Remote Similarity	NPC473959
0.6092	Remote Similarity	NPC118329
0.6092	Remote Similarity	NPC152039
0.6023	Remote Similarity	NPC215474
0.6	Remote Similarity	NPC308050
0.6	Remote Similarity	NPC24733
0.5977	Remote Similarity	NPC12035
0.5977	Remote Similarity	NPC476560
0.5976	Remote Similarity	NPC476329
0.5974	Remote Similarity	NPC145715
0.5955	Remote Similarity	NPC171639
0.5934	Remote Similarity	NPC166458
0.5909	Remote Similarity	NPC329782
0.5882	Remote Similarity	NPC476308
0.5862	Remote Similarity	NPC127430
0.5862	Remote Similarity	NPC120699
0.5862	Remote Similarity	NPC211322
0.5843	Remote Similarity	NPC472312
0.5843	Remote Similarity	NPC283277
0.575	Remote Similarity	NPC37792
0.5747	Remote Similarity	NPC473446
0.5747	Remote Similarity	NPC473695
0.5732	Remote Similarity	NPC138409
0.5732	Remote Similarity	NPC184919
0.5714	Remote Similarity	NPC317778
0.5682	Remote Similarity	NPC57599
0.5667	Remote Similarity	NPC224072
0.5663	Remote Similarity	NPC472735
0.5652	Remote Similarity	NPC152684
0.5641	Remote Similarity	NPC219621

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472543 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	487
0.2-0.3	4582
0.3-0.4	3316
0.4-0.5	546
0.5-0.6	53
0.6-0.7	0
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
0.5976	Remote Similarity	NPD5365	Phase 2
0.5814	Remote Similarity	NPD1426	Clinical (unspecified phase)
0.5688	Remote Similarity	NPD7062	Discontinued
0.5686	Remote Similarity	NPD5655	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD5916	Discontinued

Structure

NPC472543 OpenBabel07101719252D 28 31 0 0 1 0 0 0 0 0999 V2000 -4.6857 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9258 -2.2095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0349 -1.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 14 1 6 0 0 0 23 25 1 0 0 0 0 24 13 1 6 0 0 0 24 26 1 0 0 0 0 25 15 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 6 0 0 0 M CHG 1 27 1 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577063
ZINC

Physicochemical Properties

Molecular Weight:	381.33
ALogP:	-3.0691
MLogP:	4.1
XLogP:	8.474
# Rotatable Bonds:	0
Polar Surface Area:	6.25
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs