NPASS Natural Product

Natural Product: NPC5209

Natural Product ID:	NPC5209
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H26O5
Standard InCHIKey:	SXYIRMFQILZOAM-DAWBJHCGSA-N
Standard InCHI:	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13?,14-,15+,16-/m1/s1
Canonical SMILES:	COC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)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
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7.5	nM	9767645

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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 NPC5209 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	255
0.1-0.2	2985
0.2-0.3	9154
0.3-0.4	9931
0.4-0.5	5266
0.5-0.6	2678
0.6-0.7	575
0.7-0.8	31
0.8-0.85	8
0.85-0.9	0
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6543	Remote Similarity	NPC472952
0.6552	Remote Similarity	NPC273290
0.6552	Remote Similarity	NPC232044
0.6552	Remote Similarity	NPC235402
0.6559	Remote Similarity	NPC473287

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 NPC5209 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	4206
0.2-0.3	3379
0.3-0.4	818
0.4-0.5	382
0.5-0.6	77
0.6-0.7	6
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	2
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5612	Remote Similarity	NPD7991	Discontinued
0.5616	Remote Similarity	NPD893	Approved
0.5616	Remote Similarity	NPD888	Phase 3
0.5616	Remote Similarity	NPD891	Phase 3
0.5616	Remote Similarity	NPD892	Phase 3

Showing 1 to 5 of 27 entries

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Structure

CID5209 OpenBabel06191715322D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.0352 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4004 0.7578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2094 1.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 0.2924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4621 1.5817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9282 1.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9282 1.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9282 0.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4599 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 0.5359 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 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 1 1 1 0 0 0 9 11 1 0 0 0 0 10 2 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 6 0 0 0 12 16 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 3 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 1 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45006102
ChEMBL	CHEMBL3349376
ZINC

Physicochemical Properties

Molecular Weight:	298.18
ALogP:	0.6572
MLogP:	2.67
XLogP:	3.334
# Rotatable Bonds:	5
Polar Surface Area:	46.15
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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