NPASS Natural Product

Natural Product: NPC67158

Natural Product ID:	NPC67158
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H28O8
Standard InCHIKey:	FIHJKUPKCHIPAT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
Canonical SMILES:	OC(=O)CCC(=O)OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3
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
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota				TM-MC*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	55

Activity Type	# Activity
Cell Line	55

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	1318.26	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	345.94	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	426.58	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	3515.6	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	53579.67	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	3863.67	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	388.15	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	37497.3	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	353.18	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	12105.98	nM	PubChem BioAssay data set

Showing 1 to 10 of 55 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 NPC67158 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	215
0.1-0.2	2068
0.2-0.3	5764
0.3-0.4	11431
0.4-0.5	5506
0.5-0.6	4278
0.6-0.7	1540
0.7-0.8	73
0.8-0.85	4
0.85-0.9	8
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6733	Remote Similarity	NPC41843
0.6735	Remote Similarity	NPC267238
0.6735	Remote Similarity	NPC252253
0.6735	Remote Similarity	NPC253611
0.6735	Remote Similarity	NPC77717

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 NPC67158 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	3213
0.2-0.3	3807
0.3-0.4	1181
0.4-0.5	464
0.5-0.6	185
0.6-0.7	31
0.7-0.8	0
0.8-0.85	3
0.85-0.9	4
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5607	Remote Similarity	NPD7902	Approved
0.5614	Remote Similarity	NPD8087	Discontinued
0.5618	Remote Similarity	NPD897	Approved
0.5618	Remote Similarity	NPD896	Approved
0.5618	Remote Similarity	NPD898	Approved

Showing 1 to 5 of 82 entries

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Structure

CID67158 OpenBabel06191715402D 27 30 0 0 1 0 0 0 0 0999 V2000 -2.0046 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.5303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3643 -0.7464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1913 -1.4258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6919 -0.2880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9317 -3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -1.5579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9143 -1.5836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9143 -1.5836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9143 -0.5279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0890 -4.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -3.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 -3.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -0.5279 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 10 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	105031
ChEMBL	CHEMBL1967249
ZINC

Physicochemical Properties

Molecular Weight:	384.18
ALogP:	0.4477
MLogP:	2.67
XLogP:	2.925
# Rotatable Bonds:	9
Polar Surface Area:	100.52
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	27

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