NPASS Natural Product

Natural Product: NPC237535

Natural Product ID:	NPC237535
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H29N3O3
Standard InCHIKey:	RTNMRJRMTGSUAE-DWPFRNKMSA-N
Standard InCHI:	InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/t12-,13-,18-,19+,20+/m1/s1
Canonical SMILES:	O=C1C[C@]2(C(=O)N1C)C[C@@]13[C@@H](C2(C)C)C[C@@]2(N(C1)CC[C@H]2C)C(=O)N3C
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
NPO8911	Aspergillus aculeatus	Species	Aspergillaceae	Eukaryota	mycelium			PMID[21667999]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	MIC	=	25	ug/ml	25462220

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 NPC237535 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	142
0.1-0.2	10838
0.2-0.3	14260
0.3-0.4	5107
0.4-0.5	481
0.5-0.6	52
0.6-0.7	9
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	Natural Product ID
0.6263	Remote Similarity	NPC34811
0.6222	Remote Similarity	NPC68043
0.6222	Remote Similarity	NPC48448
0.6222	Remote Similarity	NPC180401
0.6222	Remote Similarity	NPC266383
0.6222	Remote Similarity	NPC271803
0.6222	Remote Similarity	NPC206241
0.6222	Remote Similarity	NPC290231
0.6064	Remote Similarity	NPC80447
0.5946	Remote Similarity	NPC97336
0.5806	Remote Similarity	NPC120167
0.5806	Remote Similarity	NPC473442
0.5763	Remote Similarity	NPC309731

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC237535 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1841
0.2-0.3	5428
0.3-0.4	1534
0.4-0.5	216
0.5-0.6	27
0.6-0.7	4
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
0.6667	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD605	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD6934	Discontinued
0.6262	Remote Similarity	NPD5359	Clinical (unspecified phase)
0.587	Remote Similarity	NPD1439	Clinical (unspecified phase)
0.566	Remote Similarity	NPD2682	Approved

Structure

CID237535 OpenBabel06191716042D 26 30 0 0 1 0 0 0 0 0999 V2000 1.2194 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.2668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6762 0.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6546 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 0.4839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6546 0.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.4375 -0.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 6 0 0 0 13 17 1 0 0 0 0 13 19 1 1 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 18 9 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	70698047
ChEMBL	CHEMBL3358708
ZINC

Physicochemical Properties

Molecular Weight:	359.22
ALogP:	-0.948
MLogP:	3
XLogP:	0.401
# Rotatable Bonds:	5
Polar Surface Area:	60.93
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	26

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