NPASS Natural Product

Natural Product: NPC74617

Natural Product ID:	NPC74617
Common Name:	Timuramide A
IUPAC Name:	(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide
Synonyms:	timuramide A
Molecular Formula:	C16H25NO4
Standard InCHIKey:	UVKRYXUFGIPFLZ-WLGKPCDOSA-N
Standard InCHI:	InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18)/b8-6-,9-7+/t13-,14+/m0/s1
Canonical SMILES:	C[C@@H]1OO[C@@H](C=C1)/C=CCC/C=C/C(=NCC(O)(C)C)O
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
NPO33007	nepalese zanthoxylum armatum	Species	NA	NA	pericarp			PMID[23268719]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	97	%	24033101
NPT2	Others	Unspecified		GI	=	38	%	1875335

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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 NPC74617 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	30
0.1-0.2	524
0.2-0.3	18998
0.3-0.4	9032
0.4-0.5	1910
0.5-0.6	322
0.6-0.7	36
0.7-0.8	27
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5604	Remote Similarity	NPC23454
0.5604	Remote Similarity	NPC35269
0.5604	Remote Similarity	NPC256570
0.5604	Remote Similarity	NPC70323
0.5604	Remote Similarity	NPC192066

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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 NPC74617 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	50
0.1-0.2	431
0.2-0.3	6066
0.3-0.4	2307
0.4-0.5	279
0.5-0.6	26
0.6-0.7	2
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
0.5618	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5645	Remote Similarity	NPD4265	Approved
0.5714	Remote Similarity	NPD205	Approved
0.5789	Remote Similarity	NPD3212	Clinical (unspecified phase)
0.5795	Remote Similarity	NPD6094	Approved

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Structure

NPC74617 OpenBabel07101718242D 21 21 0 0 1 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 1 1 1 0 0 0 13 20 1 0 0 0 0 14 8 1 1 0 0 0 14 21 1 0 0 0 0 15 17 2 3 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71521889
ChEMBL	CHEMBL2335718
ZINC

Physicochemical Properties

Molecular Weight:	295.18
ALogP:	2.431
MLogP:	2.67
XLogP:	2.628
# Rotatable Bonds:	12
Polar Surface Area:	71.28
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	21

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