NPASS Natural Product

Natural Product: NPC100223

Natural Product ID:	NPC100223
Common Name:	5-[3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole
IUPAC Name:	5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Synonyms:
Molecular Formula:	C20H18O6
Standard InCHIKey:	PEYUIKBAABKQKQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
Canonical SMILES:	C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	TM-MC*
NPO12468	Asarum heterotropoides	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota	TM-MC*
NPO24778	Sesamum indicum	Species	Pedaliaceae	Eukaryota	TM-MC*
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	TM-MC*
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	TM-MC*
NPO29078	Asiasarum sieboldii	NA	NA	NA	TM-MC*
NPO4659	Asiasarum heterotropoides	NA	NA	NA	TM-MC*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO753	Acanthopanax sessiliflorum	NA	NA	NA	TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	54
Potency	12

Activity Type	# Activity
Cell Line	54
Individual Protein	6
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	2059.6	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	10000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	35563.13	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	34119.29	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	63095.7	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	35563.13	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	98174.79	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	50582.47	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	15848.9	nM	PubChem BioAssay data set

Showing 1 to 10 of 66 entries

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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 NPC100223 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	362
0.1-0.2	1149
0.2-0.3	2655
0.3-0.4	7281
0.4-0.5	6227
0.5-0.6	3952
0.6-0.7	6729
0.7-0.8	2034
0.8-0.85	332
0.85-0.9	116
0.9-0.95	36
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.8406	Intermediate Similarity	NPC25695
0.8406	Intermediate Similarity	NPC78047
0.8406	Intermediate Similarity	NPC230968
0.8406	Intermediate Similarity	NPC172818
0.8406	Intermediate Similarity	NPC102260

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 NPC100223 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	888
0.2-0.3	1541
0.3-0.4	2818
0.4-0.5	1901
0.5-0.6	1091
0.6-0.7	524
0.7-0.8	72
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6606	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD5242	Approved
0.6621	Remote Similarity	NPD4749	Approved
0.6623	Remote Similarity	NPD6002	Phase 3
0.6623	Remote Similarity	NPD1933	Approved

Showing 1 to 5 of 200 entries

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Structure

CID100223 OpenBabel06191715442D 26 31 0 0 1 0 0 0 0 0999 V2000 2.0959 3.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.4603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8496 1.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6398 3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 2.4374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8556 0.4940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0077 2.9314 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 4.6113 3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 2.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 -1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 12 2 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5204
ChEMBL	CHEMBL1904496
ZINC

Physicochemical Properties

Molecular Weight:	354.11
ALogP:	-1.6034
MLogP:	3
XLogP:	2.576
# Rotatable Bonds:	2
Polar Surface Area:	55.38
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	26

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