NPASS Natural Product

Natural Product: NPC144097

Natural Product ID:	NPC144097
Common Name:	Quercetin -3-O-(2''-Galloyl)-Alpha-L-Arabinopyranoside
IUPAC Name:	[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
Synonyms:
Molecular Formula:	C27H22O15
Standard InCHIKey:	XLHGECRFSYAHQI-LEYCRWIUSA-N
Standard InCHI:	InChI=1S/C27H22O15/c28-11-6-14(31)19-18(7-11)40-23(9-1-2-12(29)13(30)3-9)24(22(19)37)42-27-25(21(36)17(34)8-39-27)41-26(38)10-4-15(32)20(35)16(33)5-10/h1-7,17,21,25,27-36H,8H2/t17-,21-,25+,27-/m0/s1
Canonical SMILES:	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)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
NPO13823	Hypericum mysorense	Species	Hypericaceae	Eukaryota	UNPD*
NPO17247	Actinoplanes friuliensis	Species	Micromonosporaceae	Bacteria	UNPD*
NPO18537	Leontopodium nanum	Species	Asteraceae	Eukaryota	UNPD*
NPO18680	Larix decidua	Species	Pinaceae	Eukaryota	UNPD*
NPO18775	Cratena peregrina	Species	Facelinidae	Eukaryota	UNPD*
NPO19095	Strophanthus preussii	Species	Apocynaceae	Eukaryota	UNPD*
NPO19521	Inella verrucosa	NA	NA	NA	UNPD*
NPO2359	Cynoglossum germanicum	Species	Boraginaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT23	Individual Protein	Integrase	Human immunodeficiency virus 1	IC50	=	18.1	ug/ml	9461665

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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 NPC144097 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	340
0.1-0.2	1301
0.2-0.3	2937
0.3-0.4	5817
0.4-0.5	6420
0.5-0.6	3433
0.6-0.7	3612
0.7-0.8	4282
0.8-0.85	1551
0.85-0.9	730
0.9-0.95	357
0.95-1	109

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Similarity Score	Similarity Level	Natural Product ID
0.9337	High Similarity	NPC227508
0.9337	High Similarity	NPC52382
0.9341	High Similarity	NPC211594
0.9341	High Similarity	NPC476405
0.9341	High Similarity	NPC117260

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 NPC144097 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	894
0.2-0.3	1938
0.3-0.4	2558
0.4-0.5	1880
0.5-0.6	1000
0.6-0.7	372
0.7-0.8	123
0.8-0.85	25
0.85-0.9	11
0.9-0.95	11
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6867	Remote Similarity	NPD3225	Approved
0.6868	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD6386	Approved
0.6868	Remote Similarity	NPD6385	Approved
0.6879	Remote Similarity	NPD1509	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID144097 OpenBabel06191715502D 42 46 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 -2.5981 3.5000 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 -4.3301 1.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 3.5000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 -5.1962 2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 1 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 1.7321 2.0000 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 -1.0000 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 0.0000 3.0000 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 0.0000 0.0000 C 0 0 2 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 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 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 -5.1962 3.0000 0.0000 O 0 0 0 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 -2.5000 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 -2.5981 -1.5000 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 -3.4641 -1.0000 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 0.8660 3.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 9 2 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 2 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 6 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 6 0 0 0 22 24 1 0 0 0 0 22 37 2 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 1 0 0 0 26 38 2 0 0 0 0 26 41 1 0 0 0 0 27 39 1 0 0 0 0 27 42 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	9985767
ChEMBL	CHEMBL501837
ZINC

Physicochemical Properties

Molecular Weight:	586.10
ALogP:	-5.3931
MLogP:	2.78
XLogP:	0.282
# Rotatable Bonds:	15
Polar Surface Area:	253.13
# H-Bond Aceptor:	7
# H-Bond Donor:	9
# Rings:	5
# Heavy Atoms:	42

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