NPASS Natural Product

Natural Product: NPC145047

Natural Product ID:	NPC145047
Common Name:	Neodysidenin
IUPAC Name:	(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide
Synonyms:	Neodysidenin
Molecular Formula:	C17H23Cl6N3O2S
Standard InCHIKey:	MBVQTLXBQHZLRO-YFKTTZPYSA-N
Standard InCHI:	InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1
Canonical SMILES:	OC(=N[C@H](C(=O)N([C@@H](c1nccs1)C)C)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13321	Viguiera cordifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO7857	Verbascum georgicum	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO17210	Dorstenia barnimiana	Species	Moraceae	Eukaryota	UNPD*
NPO17991	Sedum forsterianum	Species	Crassulaceae	Eukaryota	UNPD*
NPO1793	Uvaria mocoli	Species	Annonaceae	Eukaryota	UNPD*
NPO9044	Rubia ustulata	Species	Rubiaceae	Eukaryota	UNPD*
NPO16204	Zieria chevalieri	Species	Rutaceae	Eukaryota	UNPD*
NPO17673	Dysidea herbacea	Species	Dysideidae	Eukaryota	UNPD*
NPO16323	Umbilicaria proboscidea	Species	Umbilicariaceae	Eukaryota	UNPD*
NPO13985	Oxybasis urbica	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO13746	Achillea leptophylla	Species	Asteraceae	Eukaryota	UNPD*
NPO16684	Alibertia macrophylla	Species	Rubiaceae	Eukaryota	UNPD*
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	2
Ki	2
Others	2

Activity Type	# Activity
Individual Protein	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	>	100000	nM	17826100
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	>	500000	nM	17826100
NPT2	Others	Unspecified		Ratio IC50	>	0.005	nM	17826100
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	Ki	=	17000	nM	17826100
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Ki	>	500000	nM	17826100
NPT2	Others	Unspecified		Ratio Ki	>	30		17826100

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 NPC145047 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	93
0.1-0.2	22362
0.2-0.3	5834
0.3-0.4	2327
0.4-0.5	219
0.5-0.6	41
0.6-0.7	7
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC86490
0.9487	High Similarity	NPC137705
0.7786	Intermediate Similarity	NPC275393
0.7462	Intermediate Similarity	NPC278902
0.7083	Intermediate Similarity	NPC478251
0.7083	Intermediate Similarity	NPC478252
0.695	Remote Similarity	NPC478253
0.695	Remote Similarity	NPC478254
0.6667	Remote Similarity	NPC475920
0.6667	Remote Similarity	NPC261708
0.6463	Remote Similarity	NPC103268
0.6424	Remote Similarity	NPC475390
0.614	Remote Similarity	NPC161143
0.5889	Remote Similarity	NPC239660
0.5889	Remote Similarity	NPC106235
0.5714	Remote Similarity	NPC475554
0.5706	Remote Similarity	NPC164006
0.5664	Remote Similarity	NPC214375
0.5638	Remote Similarity	NPC75498

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC145047 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	94
0.1-0.2	1723
0.2-0.3	4298
0.3-0.4	2681
0.4-0.5	346
0.5-0.6	19
0.6-0.7	0
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
0.5889	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.5724	Remote Similarity	NPD222	Approved

Structure

CID145047 OpenBabel06191715502D 29 29 0 0 1 0 0 0 0 0999 V2000 -3.0428 -5.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -3.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -5.1727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9204 -2.9584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9328 -3.8855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7614 -4.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -5.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 -1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -6.7929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -6.5849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -5.5328 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -1.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.7724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.6713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -4.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -4.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -2.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 1 1 1 0 0 0 9 16 1 0 0 0 0 10 2 1 1 0 0 0 10 17 1 0 0 0 0 11 3 1 6 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 7 1 1 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 25 2 3 0 0 0 13 27 1 0 0 0 0 14 24 2 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 28 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15482063
ChEMBL	CHEMBL392270
ZINC

Physicochemical Properties

Molecular Weight:	542.96
ALogP:	3.7539
MLogP:	2.01
XLogP:	5.524
# Rotatable Bonds:	22
Polar Surface Area:	94.03
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	29

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