NPASS Natural Product

Natural Product: NPC10807

Natural Product ID:	NPC10807
Common Name:	5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-6-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One
IUPAC Name:	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonyms:	NSC-641547
Molecular Formula:	C22H22O10
Standard InCHIKey:	ABRULANJVVJLFI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3
Canonical SMILES:	OCC1OC(C(C(C1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)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
NPO13056	Lophatherum gracile	Species	Poaceae	Eukaryota	TM-MC*
NPO14381	Swertia pseudochinensis	Species	Gentianaceae	Eukaryota	TM-MC*
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	TM-MC*
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	TCM_Taiwan*
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	58
IC50	8
Others	4

Activity Type	# Activity
Cell Line	58
Individual Protein	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	62.7	%	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	43.4	%	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	92.2	%	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	66.8	%	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	224000	nM	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	291000	nM	9083481
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	134000	nM	9083481

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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 NPC10807 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	279
0.1-0.2	1056
0.2-0.3	2184
0.3-0.4	5129
0.4-0.5	7624
0.5-0.6	3135
0.6-0.7	3422
0.7-0.8	4130
0.8-0.85	1521
0.85-0.9	1668
0.9-0.95	661
0.95-1	80

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Similarity Score	Similarity Level	Natural Product ID
0.9329	High Similarity	NPC472421
0.9329	High Similarity	NPC29777
0.9333	High Similarity	NPC256141
0.9333	High Similarity	NPC210597
0.9333	High Similarity	NPC477957

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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 NPC10807 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	807
0.2-0.3	1517
0.3-0.4	2456
0.4-0.5	2124
0.5-0.6	1187
0.6-0.7	532
0.7-0.8	195
0.8-0.85	23
0.85-0.9	27
0.9-0.95	11
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7197	Intermediate Similarity	NPD4060	Phase 1
0.7202	Intermediate Similarity	NPD7801	Approved
0.7204	Intermediate Similarity	NPD7699	Phase 2
0.7204	Intermediate Similarity	NPD7700	Phase 2
0.7208	Intermediate Similarity	NPD2861	Phase 2

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Structure

CID10807 OpenBabel06191715342D 32 35 0 0 1 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -6.9282 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 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 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 -7.7942 2.5000 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 -5.1962 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 -3.4641 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 3 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 -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 3 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 0.0000 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 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 -8.6603 3.0000 0.0000 O 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 1.7321 -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 0.0000 -3.0000 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 -0.8660 1.5000 0.0000 O 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	369636
ChEMBL	CHEMBL174243
ZINC

Physicochemical Properties

Molecular Weight:	446.12
ALogP:	-3.7117
MLogP:	2.78
XLogP:	0.011
# Rotatable Bonds:	11
Polar Surface Area:	166.14
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	32

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