NPASS Natural Product

Natural Product: NPC235610

Natural Product ID:	NPC235610
Common Name:	10-Hydroxy-5-Methoxy-1-(2-Methyloxiran-2-Yl)-1,2-Dihydrofuro[2,3-C]Xanthen-6-One
IUPAC Name:	10-hydroxy-5-methoxy-1-(2-methyloxiran-2-yl)-1,2-dihydrofuro[2,3-c]xanthen-6-one
Synonyms:
Molecular Formula:	C19H16O6
Standard InCHIKey:	MHXHBIQQHVEKNK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H16O6/c1-19(8-24-19)10-7-23-13-6-12(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(15)14(10)13/h3-6,10,20H,7-8H2,1-2H3
Canonical SMILES:	COc1cc2OCC(c2c2c1c(=O)c1c(o2)c(O)ccc1)C1(C)CO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12096	Psorospermum febrifugum	Species	Hypericaceae	Eukaryota	HerDing*
NPO12096	Psorospermum febrifugum	Species	Hypericaceae	Eukaryota	TCMID*
NPO25007	Cladonia stellaris	Species	Cladoniaceae	Eukaryota	HerDing*
NPO25007	Cladonia stellaris	Species	Cladoniaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
GI50	60

Activity Type	# Activity
Cell Line	60

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	88.72	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	14.52	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	67.14	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	25.35	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	2798.98	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	29.79	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	291.07	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	460.26	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	399.94	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	612.35	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 NPC235610 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	329
0.1-0.2	1173
0.2-0.3	2281
0.3-0.4	5456
0.4-0.5	7212
0.5-0.6	3033
0.6-0.7	3149
0.7-0.8	4634
0.8-0.85	1992
0.85-0.9	1278
0.9-0.95	342
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.9146	High Similarity	NPC165456
0.9146	High Similarity	NPC242395
0.9152	High Similarity	NPC475825
0.9152	High Similarity	NPC223375
0.9152	High Similarity	NPC121333

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 NPC235610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	857
0.2-0.3	1561
0.3-0.4	2594
0.4-0.5	1990
0.5-0.6	1101
0.6-0.7	513
0.7-0.8	162
0.8-0.85	41
0.85-0.9	10
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7065	Intermediate Similarity	NPD7801	Approved
0.7065	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6534	Approved
0.7083	Intermediate Similarity	NPD1471	Phase 3
0.7083	Intermediate Similarity	NPD6535	Approved

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Structure

CID235610 OpenBabel06191716032D 25 29 0 0 1 0 0 0 0 0999 V2000 1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 4.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.4863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3338 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 4.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 4.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3338 1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 5.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 5.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 2.2953 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 -0.6017 2.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	429905
ChEMBL	CHEMBL1978813
ZINC

Physicochemical Properties

Molecular Weight:	340.09
ALogP:	-1.3665
MLogP:	2.89
XLogP:	1.417
# Rotatable Bonds:	5
Polar Surface Area:	77.52
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	25

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