NPASS Natural Product

Natural Product: NPC125578

Natural Product ID:	NPC125578
Common Name:	2-Hydroxy-5-Methoxy-3-Hexadecyl-1,4-Benzoquinone
IUPAC Name:	3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C23H38O4
Standard InCHIKey:	WQIANGZKDMBPFV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3
Canonical SMILES:	CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1859	Lantana camara	Species	Verbenaceae	Eukaryota	UNPD*
NPO2566	Nocardiopsaceae	Species	Nocardiopsaceae	Bacteria	UNPD*
NPO2781	Iris kumaonensis	Species	Tarachodidae	Eukaryota	UNPD*
NPO2781	Iris kumaonensis	Species	Tarachodidae	Eukaryota	TCMID*
NPO3733	Senecio triangularis	Species	Asteraceae	Eukaryota	UNPD*
NPO5561	Thenea muricata	Species	Theneidae	Eukaryota	UNPD*
NPO6516	Aspidosperma megalocarpon	Species	Apocynaceae	Eukaryota	UNPD*
NPO942	Perophora namei	Species	Perophoridae	Eukaryota	UNPD*

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
IC50	4
Others	4

Activity Type	# Activity
Individual Protein	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	Activity	=	137.5	%	25765759
NPT3167	Individual Protein	Macrophage-expressed gene 1 protein	Homo sapiens	IC50	>	10000	nM	25765759
NPT3167	Individual Protein	Macrophage-expressed gene 1 protein	Homo sapiens	Activity	=	68.4	%	25765759
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	Activity	=	60.1	%	25765759
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	>	10000	nM	25765759
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	1000	nM	25765759
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	1100	nM	25765759
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Activity	=	118.9	%	25765759

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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 NPC125578 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	81
0.1-0.2	877
0.2-0.3	4674
0.3-0.4	12043
0.4-0.5	7769
0.5-0.6	4355
0.6-0.7	999
0.7-0.8	66
0.8-0.85	4
0.85-0.9	5
0.9-0.95	9
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.6585	Remote Similarity	NPC192329
0.6588	Remote Similarity	NPC469884
0.6588	Remote Similarity	NPC474251
0.6588	Remote Similarity	NPC469809
0.6591	Remote Similarity	NPC142159

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 NPC125578 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	1677
0.2-0.3	4186
0.3-0.4	2391
0.4-0.5	472
0.5-0.6	274
0.6-0.7	45
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5604	Remote Similarity	NPD1694	Approved
0.561	Remote Similarity	NPD4691	Approved
0.5618	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5631	Remote Similarity	NPD5701	Approved

Showing 1 to 5 of 155 entries

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Structure

CID125578 OpenBabel06191715482D 27 27 0 0 0 0 0 0 0 0999 V2000 -7.7942 -11.5000 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 -6.9282 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -8.5000 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 -3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -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 -1.0000 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 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5318477
ChEMBL	CHEMBL3416175
ZINC

Physicochemical Properties

Molecular Weight:	378.28
ALogP:	-4.8743
MLogP:	3.55
XLogP:	8.971
# Rotatable Bonds:	19
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	27

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