NPASS Natural Product

Natural Product: NPC278778

Natural Product ID:	NPC278778
Common Name:	4'-O-Methyldiplacone
IUPAC Name:	(2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	4'-O-Methyldiplacone
Molecular Formula:	C26H30O6
Standard InCHIKey:	FVUVHWPNLPHERN-SICWBLJQSA-N
Standard InCHI:	InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t23-/m0/s1
Canonical SMILES:	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)C)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
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits			PMID[22445674]
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota	fruits			PMID[23623680]

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Biological Activity

Activity Type	# Activity
IC50	3
Ki	3

Activity Type	# Activity
Individual Protein	4
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	12700	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Ki	=	6900	nM	19425589
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	92400	nM	19105653
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	=	94500	nM	19419802
NPT2569	Individual Protein	Butyrylcholinesterase	Equus caballus	IC50	=	25600	nM	23398362
NPT2569	Individual Protein	Butyrylcholinesterase	Equus caballus	Ki	=	23500	nM	20585132

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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 NPC278778 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	301
0.1-0.2	1151
0.2-0.3	2313
0.3-0.4	5776
0.4-0.5	7256
0.5-0.6	2473
0.6-0.7	3161
0.7-0.8	4171
0.8-0.85	1831
0.85-0.9	1391
0.9-0.95	929
0.95-1	136

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Similarity Score	Similarity Level	Natural Product ID
0.9408	High Similarity	NPC472280
0.9408	High Similarity	NPC255807
0.9408	High Similarity	NPC213622
0.9408	High Similarity	NPC133392
0.9408	High Similarity	NPC31018

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 NPC278778 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	856
0.2-0.3	1563
0.3-0.4	2544
0.4-0.5	1967
0.5-0.6	1092
0.6-0.7	593
0.7-0.8	173
0.8-0.85	25
0.85-0.9	25
0.9-0.95	10
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7124	Intermediate Similarity	NPD422	Phase 1
0.7124	Intermediate Similarity	NPD1201	Approved
0.7126	Intermediate Similarity	NPD4662	Approved
0.7126	Intermediate Similarity	NPD4661	Approved
0.7133	Intermediate Similarity	NPD5536	Phase 2

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Structure

NPC278778 OpenBabel07101718282D 32 34 0 0 1 0 0 0 0 0999 V2000 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 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 6.9282 3.0000 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 -5.1962 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 -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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 0.0000 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 -5.1962 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 2.0000 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 4.3301 3.5000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 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 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 31 1 0 0 0 0 23 17 1 6 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24854122
ChEMBL	CHEMBL2011404
ZINC

Physicochemical Properties

Molecular Weight:	438.20
ALogP:	1.2434
MLogP:	3.66
XLogP:	3.745
# Rotatable Bonds:	14
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	32

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