NPASS Natural Product

Natural Product: NPC471917

Natural Product ID:	NPC471917
Common Name:	Oxazolidinone
IUPAC Name:	(4S,5S)-4-methyl-5-undecyl-1,3-oxazolidin-2-one
Synonyms:
Molecular Formula:	C15H29NO2
Standard InCHIKey:	DNOOUEUMNMSIFA-KBPBESRZSA-N
Standard InCHI:	InChI=1S/C15H29NO2/c1-3-4-5-6-7-8-9-10-11-12-14-13(2)16-15(17)18-14/h13-14H,3-12H2,1-2H3,(H,16,17)/t13-,14-/m0/s1
Canonical SMILES:	CCCCCCCCCCC[C@@H]1OC(=N[C@H]1C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33478	xiphophora chondrophylla	Species	Fucaceae	Eukaryota		New Zealand		PMID[24856903]

Biological Activity

Activity Type	# Activity
IC50	1
MIC	1

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	IC50	=	114000	nM	Open TG-GATES in vivo data: Organ Weight
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	>=	260000	nM	Open TG-GATES in vivo data: Organ Weight

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 NPC471917 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	34
0.1-0.2	9870
0.2-0.3	13665
0.3-0.4	6218
0.4-0.5	874
0.5-0.6	196
0.6-0.7	31
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7368	Intermediate Similarity	NPC270041
0.6786	Remote Similarity	NPC29222
0.6786	Remote Similarity	NPC96966
0.6786	Remote Similarity	NPC121062
0.6618	Remote Similarity	NPC474812
0.661	Remote Similarity	NPC123814
0.661	Remote Similarity	NPC474322
0.6462	Remote Similarity	NPC17455
0.6462	Remote Similarity	NPC145627
0.6393	Remote Similarity	NPC471442
0.6393	Remote Similarity	NPC471423
0.6333	Remote Similarity	NPC470664
0.6316	Remote Similarity	NPC319709
0.6316	Remote Similarity	NPC289484
0.6308	Remote Similarity	NPC477644
0.619	Remote Similarity	NPC471605
0.619	Remote Similarity	NPC471443
0.619	Remote Similarity	NPC8979
0.6143	Remote Similarity	NPC473985
0.6143	Remote Similarity	NPC28348
0.6143	Remote Similarity	NPC474299
0.6143	Remote Similarity	NPC474298
0.6143	Remote Similarity	NPC475808
0.6056	Remote Similarity	NPC327486
0.6056	Remote Similarity	NPC327753
0.6056	Remote Similarity	NPC477642
0.6056	Remote Similarity	NPC223174
0.6027	Remote Similarity	NPC43219
0.6	Remote Similarity	NPC233364
0.6	Remote Similarity	NPC471421
0.6	Remote Similarity	NPC195165
0.6	Remote Similarity	NPC319991
0.5968	Remote Similarity	NPC277072
0.5968	Remote Similarity	NPC178263
0.5946	Remote Similarity	NPC86064
0.5942	Remote Similarity	NPC474402
0.5909	Remote Similarity	NPC319131
0.589	Remote Similarity	NPC477641
0.589	Remote Similarity	NPC320865
0.589	Remote Similarity	NPC477643
0.589	Remote Similarity	NPC474403
0.5857	Remote Similarity	NPC59221
0.5846	Remote Similarity	NPC302569
0.5846	Remote Similarity	NPC168308
0.5844	Remote Similarity	NPC474833
0.5802	Remote Similarity	NPC476523
0.5775	Remote Similarity	NPC254617
0.5775	Remote Similarity	NPC171850
0.5775	Remote Similarity	NPC266242
0.5775	Remote Similarity	NPC74555
0.5775	Remote Similarity	NPC306763
0.5753	Remote Similarity	NPC477200
0.5738	Remote Similarity	NPC329181
0.5738	Remote Similarity	NPC319110
0.5714	Remote Similarity	NPC241279
0.5694	Remote Similarity	NPC473419
0.5694	Remote Similarity	NPC475127
0.5694	Remote Similarity	NPC475715
0.5692	Remote Similarity	NPC293551
0.5652	Remote Similarity	NPC471419
0.5652	Remote Similarity	NPC145658
0.5652	Remote Similarity	NPC163134
0.5641	Remote Similarity	NPC150557
0.5641	Remote Similarity	NPC316807
0.5634	Remote Similarity	NPC184150
0.5634	Remote Similarity	NPC141156
0.5625	Remote Similarity	NPC470666
0.5616	Remote Similarity	NPC478256
0.5616	Remote Similarity	NPC473710
0.5616	Remote Similarity	NPC163538
0.5616	Remote Similarity	NPC115800
0.5616	Remote Similarity	NPC475694

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC471917 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	45
0.1-0.2	3017
0.2-0.3	4522
0.3-0.4	1132
0.4-0.5	388
0.5-0.6	50
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.661	Remote Similarity	NPD3215	Phase 1
0.6552	Remote Similarity	NPD3214	Discontinued
0.6324	Remote Similarity	NPD5380	Approved
0.6316	Remote Similarity	NPD3211	Approved
0.614	Remote Similarity	NPD1152	Phase 2
0.6056	Remote Similarity	NPD9445	Approved
0.6	Remote Similarity	NPD903	Approved
0.589	Remote Similarity	NPD2256	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD9229	Approved
0.5676	Remote Similarity	NPD3187	Discontinued
0.5625	Remote Similarity	NPD1448	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	90683234
ChEMBL	CHEMBL3298697
ZINC

Physicochemical Properties

Molecular Weight:	255.22
ALogP:	-2.5211
MLogP:	2.78
XLogP:	6.554
# Rotatable Bonds:	13
Polar Surface Area:	41.82
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	18

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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