NPASS Natural Product

Natural Product: NPC131486

Natural Product ID:	NPC131486
Common Name:	Stephacidin A
IUPAC Name:
Synonyms:	(-)-Stephacidin A
Molecular Formula:	C26H29N3O3
Standard InCHIKey:	YCWBTRJVYADFLQ-ATANMQQVSA-N
Standard InCHI:	InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1
Canonical SMILES:	O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11622.1	Shuteria involucrata var. vestita	Varieties	Fabaceae	Eukaryota	UNPD*
NPO11966	Euphorbia kamerunica	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO13260	Eria foetida	Species	Orchidaceae	Eukaryota	UNPD*
NPO14136	Acherontia atropus	Species	Sphingidae	Eukaryota	UNPD*
NPO14330	Agave aurea	Species	Asparagaceae	Eukaryota	UNPD*
NPO14466	Penicillium olsonii	Species	Aspergillaceae	Eukaryota	UNPD*
NPO15216	Encephalartos altensteinii	Species	Zamiaceae	Eukaryota	UNPD*
NPO16044	Cupressus lawsoniana	Species	Cupressaceae	Eukaryota	UNPD*
NPO16454	Crinum erubescens	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO16907	Pentzia incana	Species	Asteraceae	Eukaryota	UNPD*

Showing 1 to 10 of 51 entries

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Biological Activity

Activity Type	# Activity
IC50	3
MIC	6

Activity Type	# Activity
Cell Line	2
Organism	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	23527875
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	23527875
NPT1311	Organism	Listonella anguillarum	Listonella anguillarum	MIC	>	100000	nM	23527875
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100000	nM	23527875
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	14500	nM	23527875
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	200000	nM	22400916
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	55200	nM	22400916
NPT2911	Organism	Pseudomonas putida	Pseudomonas putida	MIC	>	100000	nM	23527875
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	>	100000	nM	23527875

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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 NPC131486 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	412
0.1-0.2	1864
0.2-0.3	8958
0.3-0.4	5185
0.4-0.5	10840
0.5-0.6	2326
0.6-0.7	1124
0.7-0.8	174
0.8-0.85	2
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
0.694	Remote Similarity	NPC270918
0.6946	Remote Similarity	NPC86078
0.6953	Remote Similarity	NPC174758
0.6953	Remote Similarity	NPC472589
0.6957	Remote Similarity	NPC476098

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 NPC131486 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	643
0.2-0.3	1041
0.3-0.4	1317
0.4-0.5	2899
0.5-0.6	2276
0.6-0.7	684
0.7-0.8	53
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
0.658	Remote Similarity	NPD7689	Approved
0.6582	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD8349	Phase 1
0.6583	Remote Similarity	NPD5866	Approved
0.6587	Remote Similarity	NPD5861	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID131486 OpenBabel06191715492D 32 38 0 0 1 0 0 0 0 0999 V2000 -6.9315 3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4191 2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.3955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0275 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4437 2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 1.3956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8057 0.4651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2223 1.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4436 1.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 29 1 0 0 0 0 22 31 2 0 0 0 0 23 32 1 0 0 0 0 25 13 1 1 0 0 0 25 29 1 0 0 0 0 26 22 1 6 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16127922
ChEMBL	CHEMBL2042024
ZINC

Physicochemical Properties

Molecular Weight:	431.22
ALogP:	0.4439
MLogP:	3.66
XLogP:	2.963
# Rotatable Bonds:	5
Polar Surface Area:	77.92
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	32

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