NPASS Natural Product

Natural Product: NPC114464

Natural Product ID:	NPC114464
Common Name:	4,7-Dioxadispiro[4.0.4^{6}.2^{5}]Dodeca-1,9-Diene-3,8-Dione
IUPAC Name:	4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione
Synonyms:
Molecular Formula:	C10H8O4
Standard InCHIKey:	JLUQTCXCAFSSLD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
Canonical SMILES:	O=C1C=CC2(O1)CCC12C=CC(=O)O1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10868	Clematis hexapetala	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO12690	Caltha palustris	Species	Ranunculaceae	Eukaryota	TCM_Taiwan*
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	TCM_Taiwan*
NPO16314.1	Clematis terniflora var. mandshurica	Varieties	Ranunculaceae	Eukaryota	TM-MC*
NPO23628	Imperata cylindrica	Species	Poaceae	Eukaryota	TCM_Taiwan*
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	TCM_Taiwan*
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO9693	Clematis manshurica	Species	Ranunculaceae	Eukaryota	TM-MC*

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
GI50	54

Activity Type	# Activity
Cell Line	54

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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
NPT116	Cell Line	HL-60	Homo sapiens	GI50	74816.95	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
NPT323	Cell Line	SW-620	Homo sapiens	GI50	94623.72	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

Showing 1 to 10 of 54 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 NPC114464 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	102
0.1-0.2	1666
0.2-0.3	9492
0.3-0.4	12954
0.4-0.5	4914
0.5-0.6	1624
0.6-0.7	135
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5854	Remote Similarity	NPC97516
0.5854	Remote Similarity	NPC275530
0.5854	Remote Similarity	NPC141789
0.5854	Remote Similarity	NPC171204
0.5862	Remote Similarity	NPC107986

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 NPC114464 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	106
0.1-0.2	2664
0.2-0.3	4743
0.3-0.4	1358
0.4-0.5	254
0.5-0.6	35
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5698	Remote Similarity	NPD5209	Approved
0.5775	Remote Similarity	NPD9118	Approved
0.5915	Remote Similarity	NPD9119	Approved
0.5915	Remote Similarity	NPD69	Approved
0.6081	Remote Similarity	NPD2685	Clinical (unspecified phase)

Showing 1 to 5 of 5 entries

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Structure

External Identifiers

PubChem CID	10496
ChEMBL	CHEMBL1972777
ZINC

Physicochemical Properties

Molecular Weight:	192.04
ALogP:	0.4814
MLogP:	2.12
XLogP:	0.492
# Rotatable Bonds:	0
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	14

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