NPASS Natural Product

Natural Product: NPC290133

Natural Product ID:	NPC290133
Common Name:	(S)-2-(3,5-Dihydroxyphenyl)-6-(3,7-Dimethylocta-2,6-Dienyl)-5,7-Dihydroxychroman-4-One
IUPAC Name:	(2S)-2-(3,5-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H28O6
Standard InCHIKey:	CVIHLQPNGRNSIC-CEMXSPGASA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-23-24(25(19)30)21(29)13-22(31-23)16-9-17(26)11-18(27)10-16/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1
Canonical SMILES:	C/C(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1cc(O)cc(c1)O)/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	Isolation Part	Collection Location	Collection Time	Reference
NPO22079	Paulownia tomentosa	Species	Paulowniaceae	Eukaryota				PMID[20192247]

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Biological Activity

Activity Type	# Activity
EC50	7

Activity Type	# Activity
Cell Line	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1160	Cell Line	BJ	Homo sapiens	EC50	=	7500	nM	Open TG-GATES in vivo data: Hematology
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	6300	nM	Open TG-GATES in vivo data: Hematology
NPT1970	Cell Line	THP-1	Homo sapiens	EC50	=	8500	nM	17480098
NPT2015	Cell Line	U-266	Homo sapiens	EC50	=	1900	nM	Open TG-GATES in vivo data: Hematology
NPT389	Cell Line	RPMI-8226	Homo sapiens	EC50	=	7100	nM	Open TG-GATES in vivo data: Hematology
NPT404	Cell Line	CCRF-CEM	Homo sapiens	EC50	=	12300	nM	Open TG-GATES in vivo data: Hematology
NPT83	Cell Line	MCF7	Homo sapiens	EC50	<	10000	nM	17480098

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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 NPC290133 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	261
0.1-0.2	1155
0.2-0.3	2132
0.3-0.4	5211
0.4-0.5	7961
0.5-0.6	2642
0.6-0.7	3406
0.7-0.8	4178
0.8-0.85	1580
0.85-0.9	1554
0.9-0.95	705
0.95-1	104

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Similarity Score	Similarity Level	Natural Product ID
0.9362	High Similarity	NPC69769
0.9362	High Similarity	NPC159275
0.9362	High Similarity	NPC284550
0.9362	High Similarity	NPC241100
0.9366	High Similarity	NPC144499

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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 NPC290133 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	887
0.2-0.3	1472
0.3-0.4	2398
0.4-0.5	2114
0.5-0.6	1160
0.6-0.7	591
0.7-0.8	192
0.8-0.85	42
0.85-0.9	22
0.9-0.95	9
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7204	Intermediate Similarity	NPD7870	Phase 2
0.7205	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6355	Discontinued
0.7209	Intermediate Similarity	NPD7228	Approved
0.7209	Intermediate Similarity	NPD7177	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC290133 OpenBabel07101719252D 31 33 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 -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 -1.7321 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 4.3301 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 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 4.3301 3.5000 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 -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 -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 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 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 1.7321 -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 1.7321 2.0000 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 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 19 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 12 23 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 16 1 6 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46871853
ChEMBL	CHEMBL1094618
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	0.8349
MLogP:	3.55
XLogP:	3.226
# Rotatable Bonds:	13
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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