NPASS Natural Product

Natural Product: NPC14606

Natural Product ID:	NPC14606
Common Name:	Sciadopitisin
IUPAC Name:	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
Synonyms:	Sciadopitysin
Molecular Formula:	C33H24O10
Standard InCHIKey:	YCXRBCHEOFVYEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
Canonical SMILES:	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	UNPD*
NPO10487	Rosa americana	Species	Rosaceae	Eukaryota	UNPD*
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	UNPD*
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	UNPD*
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	UNPD*
NPO10953	Papaver strigosum	Species	Papaveraceae	Eukaryota	UNPD*
NPO11132	Alangium longiflorum	Species	Cornaceae	Eukaryota	UNPD*
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota	UNPD*
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota	UNPD*
NPO11819	Trichophyton megnini	Species	Arthrodermataceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	3
Ki	1
Others	10
Potency	2

Activity Type	# Activity
Cell Line	4
Individual Protein	2
Organism	1
Others	8
Protein-Protein Interaction	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1309	Cell Line	Osteoblasts		Activity	=	149	%	16574412
NPT1309	Cell Line	Osteoblasts		Activity	=	121.1	%	16574412
NPT1309	Cell Line	Osteoblasts		Activity	=	153	%	16574412
NPT1309	Cell Line	Osteoblasts		Activity	=	180	%	16574412
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0	%	3379415
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	56194.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	10	%	9834158
NPT2	Others	Unspecified		Activity	=	0		8882428
NPT2	Others	Unspecified		Activity	=	121	%	20218623

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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 NPC14606 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	312
0.1-0.2	1292
0.2-0.3	2306
0.3-0.4	6421
0.4-0.5	7005
0.5-0.6	2669
0.6-0.7	4503
0.7-0.8	3605
0.8-0.85	1747
0.85-0.9	846
0.9-0.95	155
0.95-1	28

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Similarity Score	Similarity Level	Natural Product ID
0.898	High Similarity	NPC243528
0.8981	High Similarity	NPC472052
0.8981	High Similarity	NPC472060
0.8981	High Similarity	NPC184326
0.8981	High Similarity	NPC292863

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 NPC14606 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	332
0.1-0.2	936
0.2-0.3	1411
0.3-0.4	2585
0.4-0.5	2079
0.5-0.6	1203
0.6-0.7	428
0.7-0.8	145
0.8-0.85	29
0.85-0.9	8
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6968	Remote Similarity	NPD6534	Approved
0.6968	Remote Similarity	NPD6535	Approved
0.6968	Remote Similarity	NPD4749	Approved
0.6971	Remote Similarity	NPD6234	Discontinued
0.6977	Remote Similarity	NPD37	Approved

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Structure

CID14606 OpenBabel06191715342D 43 48 0 0 0 0 0 0 0 0999 V2000 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -1.7321 3.0000 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 -0.8660 3.5000 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 -6.0622 0.5000 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 2.5981 1.5000 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 -0.8660 -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 -2.5981 -2.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 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 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 1.7321 -1.0000 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 -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 -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 -4.3301 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 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 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 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 7 1 0 0 0 0 4 16 2 0 0 0 0 5 8 2 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 26 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 29 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 28 2 0 0 0 0 15 25 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 22 35 1 0 0 0 0 23 32 2 0 0 0 0 23 36 1 0 0 0 0 24 31 1 0 0 0 0 24 37 2 0 0 0 0 25 32 1 0 0 0 0 25 38 2 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 28 42 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 33 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281696
ChEMBL	CHEMBL208908
ZINC

Physicochemical Properties

Molecular Weight:	580.14
ALogP:	-2.5435
MLogP:	3.99
XLogP:	3.859
# Rotatable Bonds:	12
Polar Surface Area:	140.98
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	43

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