NPASS Natural Product

Natural Product: NPC55018

Natural Product ID:	NPC55018
Common Name:	2-(2,4-Dihydroxyphenyl)-5,7-Dihydroxy-6-(3-Methylbut-2-Enyl)Chromen-4-One
IUPAC Name:	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Synonyms:
Molecular Formula:	C20H18O6
Standard InCHIKey:	YWUVFGZTDLJVCR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3
Canonical SMILES:	CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)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
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota				HerDing*
NPO8797	Maclura tricuspidata	Species	Moraceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
GI50	60
IC50	1

Activity Type	# Activity
Cell Line	60
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	8871.56	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	1949.84	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	20090.93	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	23120.65	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	35974.93	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	25351.29	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	23014.42	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	31550.05	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	34673.69	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	28510.18	nM	PubChem BioAssay data set

Showing 1 to 10 of 61 entries

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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 NPC55018 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	257
0.1-0.2	1263
0.2-0.3	2459
0.3-0.4	6499
0.4-0.5	6623
0.5-0.6	2474
0.6-0.7	4349
0.7-0.8	3752
0.8-0.85	1339
0.85-0.9	1112
0.9-0.95	570
0.95-1	192

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Similarity Score	Similarity Level	Natural Product ID
0.9496	High Similarity	NPC257236
0.9496	High Similarity	NPC236766
0.9496	High Similarity	NPC473015
0.9496	High Similarity	NPC131568
0.9496	High Similarity	NPC473013

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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 NPC55018 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	930
0.2-0.3	1330
0.3-0.4	2390
0.4-0.5	2200
0.5-0.6	1276
0.6-0.7	515
0.7-0.8	155
0.8-0.85	50
0.85-0.9	18
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7095	Intermediate Similarity	NPD2861	Phase 2
0.7097	Intermediate Similarity	NPD2424	Discontinued
0.711	Intermediate Similarity	NPD8313	Approved
0.711	Intermediate Similarity	NPD8312	Approved
0.7113	Intermediate Similarity	NPD1894	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID55018 OpenBabel06191715392D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.4641 1.0000 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 -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 3.4641 -3.0000 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 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 -3.4641 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 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 4.3301 -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 -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 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 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 10 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	399491
ChEMBL	CHEMBL1915458
ZINC

Physicochemical Properties

Molecular Weight:	354.11
ALogP:	-0.4674
MLogP:	3
XLogP:	2.074
# Rotatable Bonds:	9
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	26

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