NPASS Natural Product

Natural Product: NPC475144

Natural Product ID:	NPC475144
Common Name:	2-[3,4-Dimethoxy-2,6-Bis(3-Methylbut-2-Enyl)Phenyl]-5,7-Dimethoxy-8-(3-Methylbut-2-Enyl)-3-Phenacyloxychromen-4-One
IUPAC Name:	2-[3,4-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-8-(3-methylbut-2-enyl)-3-phenacyloxychromen-4-one
Synonyms:
Molecular Formula:	C42H48O8
Standard InCHIKey:	PIXAPMGONJHYEX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C42H48O8/c1-25(2)16-19-29-22-35(47-9)39(48-10)31(21-18-27(5)6)36(29)41-42(49-24-32(43)28-14-12-11-13-15-28)38(44)37-34(46-8)23-33(45-7)30(40(37)50-41)20-17-26(3)4/h11-18,22-23H,19-21,24H2,1-10H3
Canonical SMILES:	COc1c(OC)cc(c(c1CC=C(C)C)c1oc2c(CC=C(C)C)c(OC)cc(c2c(=O)c1OCC(=O)c1ccccc1)OC)CC=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	Isolation Part	Collection Location	Collection Time	Reference
NPO27127	Petalostemum purpureum	NA	NA	NA				PMID[8289060]

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Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

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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	=	5	ug/ml	18298075
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	5	ug/ml	18298075
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	5	ug/ml	18056272
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	5	ug/ml	18710917
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	5	ug/ml	18056272
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	5	ug/ml	18298075

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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 NPC475144 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	402
0.1-0.2	1344
0.2-0.3	2571
0.3-0.4	6716
0.4-0.5	6298
0.5-0.6	2694
0.6-0.7	4056
0.7-0.8	4226
0.8-0.85	2132
0.85-0.9	439
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8634	High Similarity	NPC222185
0.8634	High Similarity	NPC189960
0.8634	High Similarity	NPC234255
0.8642	High Similarity	NPC165977
0.8642	High Similarity	NPC67876

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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 NPC475144 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	399
0.1-0.2	944
0.2-0.3	1614
0.3-0.4	2646
0.4-0.5	1967
0.5-0.6	929
0.6-0.7	481
0.7-0.8	137
0.8-0.85	37
0.85-0.9	7
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6942	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD2974	Approved
0.6943	Remote Similarity	NPD2973	Approved
0.6943	Remote Similarity	NPD2975	Approved
0.6946	Remote Similarity	NPD2438	Suspended

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Structure

NPC475144 OpenBabel07101718302D 50 53 0 0 0 0 0 0 0 0999 V2000 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -1.7321 2.0000 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 -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 1.7321 3.0000 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 3.4641 -0.0000 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 5.1962 -0.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 0.8660 -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 0.0000 3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 18 21 1 0 0 0 0 18 27 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 29 2 0 0 0 0 22 35 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 32 1 0 0 0 0 24 49 1 0 0 0 0 28 32 1 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 40 2 0 0 0 0 31 36 2 0 0 0 0 31 39 1 0 0 0 0 32 43 2 0 0 0 0 33 45 1 0 0 0 0 34 37 2 0 0 0 0 34 46 1 0 0 0 0 35 39 2 0 0 0 0 35 47 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 38 42 1 0 0 0 0 38 44 2 0 0 0 0 39 48 1 0 0 0 0 40 50 1 0 0 0 0 41 42 2 0 0 0 0 41 50 1 0 0 0 0 42 49 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584423
ChEMBL	CHEMBL499297
ZINC

Physicochemical Properties

Molecular Weight:	680.33
ALogP:	3.9616
MLogP:	5.2
XLogP:	9.934
# Rotatable Bonds:	25
Polar Surface Area:	89.52
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	50

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