NPASS Natural Product

Natural Product: NPC51760

Natural Product ID:	NPC51760
Common Name:	Rhusflavanone
IUPAC Name:	(2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
Synonyms:	Rhusflavanone
Molecular Formula:	C31H24O9
Standard InCHIKey:	CBGKJSZVQOWLBY-ZEQRLZLVSA-N
Standard InCHI:	InChI=1S/C31H24O9/c1-14-2-4-15(5-3-14)23-12-21(36)27-25(39-23)13-22(37)28(30(27)38)29-19(34)10-18(33)26-20(35)11-24(40-31(26)29)16-6-8-17(32)9-7-16/h2-10,13,23-24,32-34,37-38H,11-12H2,1H3/t23-,24-/m0/s1
Canonical SMILES:	Cc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)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
NPO33250	rhus succedanea	Species	Anacardiaceae	Eukaryota	seed kernels	Fukuoka, Japan		PMID[9322359]
NPO938	Toxicodendron sylvestre	Species	Anacardiaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	<	30	%	9322359
NPT2	Others	Unspecified		Inhibition	=	14.1	%	9322359

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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 NPC51760 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	321
0.1-0.2	1210
0.2-0.3	2193
0.3-0.4	5684
0.4-0.5	7600
0.5-0.6	2863
0.6-0.7	4331
0.7-0.8	3760
0.8-0.85	1887
0.85-0.9	807
0.9-0.95	225
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.9007	High Similarity	NPC278249
0.9007	High Similarity	NPC125894
0.9007	High Similarity	NPC75049
0.9007	High Similarity	NPC77794
0.9007	High Similarity	NPC164980

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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 NPC51760 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	313
0.1-0.2	912
0.2-0.3	1416
0.3-0.4	2526
0.4-0.5	2114
0.5-0.6	1217
0.6-0.7	455
0.7-0.8	156
0.8-0.85	33
0.85-0.9	16
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7052	Intermediate Similarity	NPD7577	Discontinued
0.7052	Intermediate Similarity	NPD6844	Discontinued
0.7055	Intermediate Similarity	NPD7097	Phase 1
0.7063	Intermediate Similarity	NPD3764	Approved
0.7069	Intermediate Similarity	NPD2296	Approved

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Structure

CID51760 OpenBabel06191715392D 40 45 0 0 1 0 0 0 0 0999 V2000 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 -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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 5.1962 -1.0000 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 7.7942 1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 0.8660 -2.5000 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 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 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 -0.8660 -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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 1.7321 -3.0000 0.0000 O 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 4.3301 -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 2.5981 -2.5000 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 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 4 1 0 0 0 0 2 14 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 22 2 0 0 0 0 13 25 1 0 0 0 0 17 32 1 0 0 0 0 18 26 1 0 0 0 0 18 33 1 0 0 0 0 19 29 2 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 35 2 0 0 0 0 21 27 1 0 0 0 0 21 36 2 0 0 0 0 22 28 1 0 0 0 0 22 37 1 0 0 0 0 23 15 1 6 0 0 0 23 39 1 0 0 0 0 24 16 1 1 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 38 1 0 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559463
ChEMBL	CHEMBL458841
ZINC

Physicochemical Properties

Molecular Weight:	540.14
ALogP:	-2.5265
MLogP:	3.88
XLogP:	2.881
# Rotatable Bonds:	9
Polar Surface Area:	153.75
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	40

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