NPASS Natural Product

Natural Product: NPC34243

Natural Product ID:	NPC34243
Common Name:	2,5-Dihydroxy-3,6-Diphenyl-1,4-Benzoquinone
IUPAC Name:	2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C18H12O4
Standard InCHIKey:	HZKFHDXTSAYOSN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
Canonical SMILES:	OC1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10237	Polyporus rutilans	Species	Polyporaceae	Eukaryota	UNPD*
NPO11251	Trianthema pentandra	Species	Aizoaceae	Eukaryota	UNPD*
NPO12163	Pteraster pulvillus	Species	Pterasteridae	Eukaryota	UNPD*
NPO12353	Trichia fragilis	Species	Trichiidae	Eukaryota	UNPD*
NPO12471	Rhodotorula mucilaginosa	Species	Sporidiobolaceae	Eukaryota	UNPD*
NPO12719.1	Iris spuria subsp. carthaliniae	Subspecies	Iridaceae	Eukaryota	UNPD*
NPO13464	Dendrolimus pini	Species	Lasiocampidae	Eukaryota	UNPD*
NPO14459	Canthium multiflorum	Species	Rubiaceae	Eukaryota	UNPD*
NPO163	Daucus carota	Species	Apiaceae	Eukaryota	UNPD*
NPO19649	Akebia quinata	Species	Lardizabalaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT36	Individual Protein	Tyrosine-protein kinase SRC	Homo sapiens	IC50	>	50000	nM	15787429
NPT36	Individual Protein	Tyrosine-protein kinase SRC	Homo sapiens	Inhibition	=	17	%	15787429

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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 NPC34243 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	134
0.1-0.2	821
0.2-0.3	1900
0.3-0.4	6144
0.4-0.5	10024
0.5-0.6	9312
0.6-0.7	2271
0.7-0.8	258
0.8-0.85	19
0.85-0.9	5
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7182	Intermediate Similarity	NPC321252
0.7182	Intermediate Similarity	NPC474057
0.7182	Intermediate Similarity	NPC252544
0.7182	Intermediate Similarity	NPC222905
0.7184	Intermediate Similarity	NPC239185

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 NPC34243 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	143
0.1-0.2	829
0.2-0.3	1032
0.3-0.4	2715
0.4-0.5	2686
0.5-0.6	1386
0.6-0.7	316
0.7-0.8	47
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6299	Remote Similarity	NPD5204	Approved
0.6306	Remote Similarity	NPD2193	Phase 2
0.6306	Remote Similarity	NPD2171	Approved
0.6306	Remote Similarity	NPD2648	Phase 3
0.6308	Remote Similarity	NPD4453	Approved

Showing 1 to 5 of 200 entries

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Structure

CID34243 OpenBabel06191715362D 22 24 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 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 4.3301 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 -2.5981 -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 3.4641 -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 -1.7321 -1.0000 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 2.5981 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 -0.0000 -1.0000 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 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 0.0000 -0.0000 0.0000 C 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 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 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11056
ChEMBL	CHEMBL480678
ZINC

Physicochemical Properties

Molecular Weight:	292.07
ALogP:	-1.1094
MLogP:	3
XLogP:	7.166
# Rotatable Bonds:	4
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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