NPASS Natural Product

Natural Product: NPC10304

Natural Product ID:	NPC10304
Common Name:	2,3,4,7-Tetramethoxyxanthen-9-One
IUPAC Name:	2,3,4,7-tetramethoxyxanthen-9-one
Synonyms:
Molecular Formula:	C17H16O6
Standard InCHIKey:	QPTYQJBRCIANSR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O6/c1-19-9-5-6-12-10(7-9)14(18)11-8-13(20-2)16(21-3)17(22-4)15(11)23-12/h5-8H,1-4H3
Canonical SMILES:	COc1ccc2c(c1)c(=O)c1c(o2)c(OC)c(c(c1)OC)OC
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	Collection Time	Reference
NPO8381	Curculiginis rhizome	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
GI50	53

Activity Type	# Activity
Cell Line	53

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Target ID	Target Type	Target Name	Target Organism	Activity Type	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
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

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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 NPC10304 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	357
0.1-0.2	1291
0.2-0.3	2971
0.3-0.4	6940
0.4-0.5	5816
0.5-0.6	2392
0.6-0.7	3840
0.7-0.8	4294
0.8-0.85	1734
0.85-0.9	873
0.9-0.95	347
0.95-1	34

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Similarity Score	Similarity Level	Natural Product ID
0.9189	High Similarity	NPC239363
0.9189	High Similarity	NPC29231
0.9189	High Similarity	NPC156953
0.9189	High Similarity	NPC5840
0.9189	High Similarity	NPC62042

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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 NPC10304 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	360
0.1-0.2	933
0.2-0.3	1540
0.3-0.4	2646
0.4-0.5	1896
0.5-0.6	1070
0.6-0.7	513
0.7-0.8	152
0.8-0.85	36
0.85-0.9	12
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7012	Intermediate Similarity	NPD4661	Approved
0.7012	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD4662	Approved
0.7012	Intermediate Similarity	NPD3146	Approved
0.7027	Intermediate Similarity	NPD9268	Approved

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Structure

CID10304 OpenBabel06191715332D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.0622 -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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 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 -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 0.0000 -2.0000 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 -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 -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 -1.7321 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 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 -5.1962 -2.0000 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 1.7321 0.0000 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	370636
ChEMBL	CHEMBL1965265
ZINC

Physicochemical Properties

Molecular Weight:	316.09
ALogP:	-0.6251
MLogP:	2.67
XLogP:	1.727
# Rotatable Bonds:	8
Polar Surface Area:	63.22
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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