NPASS Natural Product

Natural Product: NPC282009

Natural Product ID:	NPC282009
Common Name:	4'-O-Methyldiplacol
IUPAC Name:	(2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	4'-O-Methyldiplacol
Molecular Formula:	C26H30O7
Standard InCHIKey:	HXSRAKGAZOSYEH-WFQOKMFZSA-N
Standard InCHI:	InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-18(27)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-20(32-4)19(28)12-16/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1
Canonical SMILES:	COc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(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
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	=	9200	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Ki	=	6300	nM	19425589
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	=	34300	nM	18298075
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	31900	nM	22409377
NPT2569	Individual Protein	Butyrylcholinesterase	Equus caballus	IC50	=	12700	nM	23398362
NPT2569	Individual Protein	Butyrylcholinesterase	Equus caballus	Ki	=	18700	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 NPC282009 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	316
0.1-0.2	1123
0.2-0.3	2409
0.3-0.4	5753
0.4-0.5	7118
0.5-0.6	2686
0.6-0.7	3192
0.7-0.8	4204
0.8-0.85	1836
0.85-0.9	1354
0.9-0.95	808
0.95-1	90

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Similarity Score	Similarity Level	Natural Product ID
0.9355	High Similarity	NPC470402
0.9355	High Similarity	NPC472911
0.9355	High Similarity	NPC472910
0.9355	High Similarity	NPC262286
0.9355	High Similarity	NPC299520

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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 NPC282009 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	319
0.1-0.2	854
0.2-0.3	1620
0.3-0.4	2567
0.4-0.5	1949
0.5-0.6	1080
0.6-0.7	540
0.7-0.8	173
0.8-0.85	26
0.85-0.9	23
0.9-0.95	8
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7095	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD6823	Phase 2
0.7101	Intermediate Similarity	NPD4662	Approved
0.7101	Intermediate Similarity	NPD4661	Approved
0.7108	Intermediate Similarity	NPD6674	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC282009 OpenBabel07101718242D 33 35 0 0 1 0 0 0 0 0999 V2000 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 5.1962 1.0000 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 -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 -4.3301 -1.5000 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 -3.4641 -2.0000 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 1.7321 1.0000 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 -6.9282 1.0000 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 1.7321 -0.0000 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 -2.5981 -0.5000 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 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 -1.7321 -2.0000 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 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -0.0000 -3.0000 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 4.3301 1.5000 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 31 1 1 0 0 0 26 16 1 6 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24854124
ChEMBL	CHEMBL2011402
ZINC

Physicochemical Properties

Molecular Weight:	454.20
ALogP:	0.5912
MLogP:	3.55
XLogP:	3.41
# Rotatable Bonds:	15
Polar Surface Area:	116.45
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	33

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