NPASS Natural Product

Natural Product: NPC123559

Natural Product ID:	NPC123559
Common Name:	(R,Z)-15-(3,5-Dihydroxyphenyl)Pentadec-7-En-6-Yl Acetate
IUPAC Name:	[(Z,6R)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl] acetate
Synonyms:
Molecular Formula:	C23H36O4
Standard InCHIKey:	OXFASGUJQBAINI-MGYADMTCSA-N
Standard InCHI:	InChI=1S/C23H36O4/c1-3-4-10-14-23(27-19(2)24)15-12-9-7-5-6-8-11-13-20-16-21(25)18-22(26)17-20/h12,15-18,23,25-26H,3-11,13-14H2,1-2H3/b15-12-/t23-/m1/s1
Canonical SMILES:	CCCCC[C@@H](OC(=O)C)/C=CCCCCCCCc1cc(O)cc(c1)O
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
NPO21579	Ononis speciosa	Species	Fabaceae	Eukaryota				PMID[8277313]

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Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Organism	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IZ	=	7	mm	26083682
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IZ	=	6	mm	11000036
NPT4084	Organism	Bacillus circulans	Bacillus circulans	IZ	=	7	mm	20923180
NPT4085	Organism	Bacillus licheniformis	Bacillus licheniformis	IZ	=	9	mm	16499327
NPT4085	Organism	Bacillus licheniformis	Bacillus licheniformis	IZ	=	7	mm	19232492
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IZ	=	7	mm	23911853

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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 NPC123559 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	157
0.1-0.2	770
0.2-0.3	1806
0.3-0.4	4496
0.4-0.5	8934
0.5-0.6	3726
0.6-0.7	7319
0.7-0.8	3512
0.8-0.85	123
0.85-0.9	46
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7951	Intermediate Similarity	NPC20230
0.7951	Intermediate Similarity	NPC38181
0.7951	Intermediate Similarity	NPC263386
0.7951	Intermediate Similarity	NPC121866
0.7953	Intermediate Similarity	NPC224774

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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 NPC123559 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	724
0.2-0.3	1409
0.3-0.4	2493
0.4-0.5	2242
0.5-0.6	1254
0.6-0.7	761
0.7-0.8	108
0.8-0.85	3
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
0.6786	Remote Similarity	NPD1607	Approved
0.6794	Remote Similarity	NPD3019	Approved
0.6794	Remote Similarity	NPD2932	Approved
0.6794	Remote Similarity	NPD3095	Discontinued
0.6794	Remote Similarity	NPD5238	Clinical (unspecified phase)

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Structure

NPC123559 OpenBabel07101719512D 27 27 0 0 1 0 0 0 0 0999 V2000 6.0622 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 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 0.0000 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 3.4641 9.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 13 20 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 14 1 1 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584498
ChEMBL	CHEMBL478964
ZINC

Physicochemical Properties

Molecular Weight:	376.26
ALogP:	-2.8071
MLogP:	3.55
XLogP:	7.564
# Rotatable Bonds:	19
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	27

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