NPASS Natural Product

Natural Product: NPC124269

Natural Product ID:	NPC124269
Common Name:	4-Geranyloxy-2,6-Dihydroxybenzophenone
IUPAC Name:	[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-phenylmethanone
Synonyms:
Molecular Formula:	C23H26O4
Standard InCHIKey:	CPWFSCYLMXLCDK-SFQUDFHCSA-N
Standard InCHI:	InChI=1S/C23H26O4/c1-16(2)8-7-9-17(3)12-13-27-19-14-20(24)22(21(25)15-19)23(26)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,24-25H,7,9,13H2,1-3H3/b17-12+
Canonical SMILES:	C/C(=CCOc1cc(O)c(c(c1)O)C(=O)c1ccccc1)/CCC=C(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
NPO11770	Amphicome emodi	NA	NA	NA	UNPD*
NPO13263	Verbena brasiliensis	Species	Verbenaceae	Eukaryota	UNPD*
NPO14950	Ardisia polycephala	Species	Primulaceae	Eukaryota	UNPD*
NPO16038	Ribes rubrum	Species	Grossulariaceae	Eukaryota	UNPD*
NPO16745	Scorzonera judaica	Species	Asteraceae	Eukaryota	UNPD*
NPO17438	Polygala virgata	Species	Polygalaceae	Eukaryota	UNPD*
NPO18005	Artemisia leucodes	Species	Asteraceae	Eukaryota	UNPD*
NPO18657	Galanthus gracilis	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO18995	Gaultheria itoana	Species	Ericaceae	Eukaryota	UNPD*
NPO19227	Hippoglossus hippoglossus	Species	Pleuronectidae	Eukaryota	UNPD*

Showing 1 to 10 of 16 entries

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Biological Activity

Activity Type	# Activity
GI50	3
MIC	2

Activity Type	# Activity
Cell Line	3
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug/ml	16562847
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	2	ug/ml	16562847
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	4.4	ug/ml	16562847
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	12.5	ug/ml	16562847
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	4.8	ug/ml	16562847

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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 NPC124269 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	231
0.1-0.2	1114
0.2-0.3	2380
0.3-0.4	5796
0.4-0.5	7364
0.5-0.6	2438
0.6-0.7	3999
0.7-0.8	4132
0.8-0.85	1550
0.85-0.9	1208
0.9-0.95	538
0.95-1	139

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Similarity Score	Similarity Level	Natural Product ID
0.9481	High Similarity	NPC303644
0.9481	High Similarity	NPC317119
0.9481	High Similarity	NPC116632
0.9481	High Similarity	NPC296490
0.9481	High Similarity	NPC32441

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 NPC124269 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	905
0.2-0.3	1363
0.3-0.4	2326
0.4-0.5	2175
0.5-0.6	1303
0.6-0.7	592
0.7-0.8	174
0.8-0.85	45
0.85-0.9	20
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7235	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD5404	Approved
0.7237	Intermediate Similarity	NPD5405	Approved
0.7237	Intermediate Similarity	NPD5406	Approved
0.7237	Intermediate Similarity	NPD4476	Approved

Showing 1 to 5 of 200 entries

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Structure

CID124269 OpenBabel06191715482D 27 28 0 0 0 0 0 0 0 0999 V2000 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -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 0.0000 -0.0000 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 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 0.8660 1.5000 0.0000 O 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 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575287
ChEMBL	CHEMBL510517
ZINC

Physicochemical Properties

Molecular Weight:	366.18
ALogP:	1.4615
MLogP:	3.55
XLogP:	6.555
# Rotatable Bonds:	13
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	27

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