NPASS Natural Product

Natural Product: NPC156869

Natural Product ID:	NPC156869
Common Name:	Quercetin 3-O-Beta-D-Glucopyranosyl-4-O-Beta-D-Glucopyranoside
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Synonyms:
Molecular Formula:	C27H30O17
Standard InCHIKey:	FDRQPMVGJOQVTL-DEFKTLOSSA-N
Standard InCHI:	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)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	Reference
NPO10340	Crepis rubra	Species	Asteraceae	Eukaryota	UNPD*
NPO10991	Maackia tashiroi	Species	Fabaceae	Eukaryota	UNPD*
NPO19826	Helicoverpa armigera	Species	Noctuidae	Eukaryota	UNPD*
NPO199	Dryopteris aitoniana	Species	Dryopteridaceae	Eukaryota	UNPD*
NPO2012	Turnera diffusa	Species	Passifloraceae	Eukaryota	UNPD*
NPO2383	Mimosa acacioides	Species	Fabaceae	Eukaryota	UNPD*
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	UNPD*
NPO2495	Agave xylonacantha	Species	Asparagaceae	Eukaryota	UNPD*
NPO26103	Streptomyces bobili	Species	Streptomycetaceae	Bacteria	UNPD*
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	10500	nM	20450170
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	26600	nM	20450170
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	30000	nM	20450170

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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 NPC156869 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	355
0.1-0.2	1298
0.2-0.3	2931
0.3-0.4	6428
0.4-0.5	6041
0.5-0.6	3267
0.6-0.7	3715
0.7-0.8	4145
0.8-0.85	1428
0.85-0.9	744
0.9-0.95	371
0.95-1	166

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Similarity Score	Similarity Level	Natural Product ID
0.9451	High Similarity	NPC476405
0.9451	High Similarity	NPC117260
0.9455	High Similarity	NPC135277
0.9455	High Similarity	NPC49344
0.9455	High Similarity	NPC101191

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 NPC156869 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	357
0.1-0.2	867
0.2-0.3	1906
0.3-0.4	2668
0.4-0.5	1842
0.5-0.6	981
0.6-0.7	379
0.7-0.8	121
0.8-0.85	18
0.85-0.9	9
0.9-0.95	8
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6765	Remote Similarity	NPD4340	Discontinued
0.6774	Remote Similarity	NPD5710	Approved
0.6774	Remote Similarity	NPD5711	Approved
0.6779	Remote Similarity	NPD7930	Approved
0.678	Remote Similarity	NPD7422	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID156869 OpenBabel06191715522D 44 48 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 1.7321 0.0000 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 -0.8660 4.5000 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 -5.1962 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 3.4641 0.0000 0.0000 C 0 0 2 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 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 6.0622 1.5000 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 -0.0000 1.0000 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 0.0000 -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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 28 1 0 0 0 0 7 40 1 0 0 0 0 8 24 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 6 1 1 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 7 1 6 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 6 0 0 0 18 21 1 0 0 0 0 18 34 1 1 0 0 0 19 25 1 0 0 0 0 19 35 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 1 0 0 0 21 23 1 0 0 0 0 21 37 1 6 0 0 0 22 26 1 0 0 0 0 22 38 1 6 0 0 0 23 27 1 0 0 0 0 23 39 1 1 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 26 40 1 1 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5320834
ChEMBL	CHEMBL1097317
ZINC

Physicochemical Properties

Molecular Weight:	626.15
ALogP:	-6.639
MLogP:	2.56
XLogP:	-1.891
# Rotatable Bonds:	18
Polar Surface Area:	285.75
# H-Bond Aceptor:	12
# H-Bond Donor:	11
# Rings:	5
# Heavy Atoms:	44

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