NPASS Natural Product

Natural Product: NPC285630

Natural Product ID:	NPC285630
Common Name:	Kushenol P
IUPAC Name:	(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one
Synonyms:	Kushenol P
Molecular Formula:	C26H32O7
Standard InCHIKey:	XOPDZJVJVVORSL-GMTBNIFVSA-N
Standard InCHI:	InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15?,23-/m0/s1
Canonical SMILES:	COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)CCC(O)(C)C)c(cc2O)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	Reference
NPO19231	Sophora flavescens	Species	Fabaceae	Eukaryota			TM-MC*
NPO19231	Sophora flavescens	Species	Fabaceae	Eukaryota			TCMID*
NPO20471	Sophora alopecuroides	Species	Fabaceae	Eukaryota	Root barks	Mongolia	PMID[26073007]

Showing 1 to 3 of 3 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Others	6

Activity Type	# Activity
Cell Line	1
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	20400	nM	26073007
NPT2	Others	Unspecified		Inhibition	=	26	%	10654410
NPT2	Others	Unspecified		Inhibition	=	76.1	%	10654410
NPT2	Others	Unspecified		Inhibition	=	93.6	%	10654410
NPT2	Others	Unspecified		Activity	=	63.1	%	10654410
NPT2	Others	Unspecified		Activity	=	77	%	10654410
NPT2	Others	Unspecified		Activity	=	83	%	10654410

Showing 1 to 7 of 7 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 NPC285630 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	252
0.1-0.2	1105
0.2-0.3	1995
0.3-0.4	5018
0.4-0.5	8204
0.5-0.6	2855
0.6-0.7	3956
0.7-0.8	4161
0.8-0.85	1668
0.85-0.9	1002
0.9-0.95	515
0.95-1	158

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Similarity Score	Similarity Level	Natural Product ID
0.9424	High Similarity	NPC295261
0.9424	High Similarity	NPC259685
0.9424	High Similarity	NPC79943
0.9424	High Similarity	NPC32441
0.9429	High Similarity	NPC220062

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 NPC285630 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	269
0.1-0.2	872
0.2-0.3	1397
0.3-0.4	2303
0.4-0.5	2228
0.5-0.6	1277
0.6-0.7	566
0.7-0.8	181
0.8-0.85	44
0.85-0.9	15
0.9-0.95	9
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.716	Intermediate Similarity	NPD6273	Approved
0.716	Intermediate Similarity	NPD5049	Phase 3
0.7171	Intermediate Similarity	NPD3027	Phase 3
0.7174	Intermediate Similarity	NPD6782	Approved
0.7174	Intermediate Similarity	NPD6777	Approved

Showing 1 to 5 of 200 entries

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Structure

CID285630 OpenBabel06191716092D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 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 -6.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.8660 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 3.4641 -0.0000 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 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 1.0000 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 -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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 3 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 -0.0000 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 -0.5000 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 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 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 -5.1962 1.0000 0.0000 C 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 -3.4641 0.0000 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 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 14 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 22 32 1 0 0 0 0 23 17 1 6 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10742453
ChEMBL	CHEMBL519277
ZINC

Physicochemical Properties

Molecular Weight:	456.21
ALogP:	-0.0522
MLogP:	3.55
XLogP:	2.722
# Rotatable Bonds:	16
Polar Surface Area:	116.45
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	33

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