NPASS Natural Product

Natural Product: NPC9373

Natural Product ID:	NPC9373
Common Name:	Nocazine C
IUPAC Name:	(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
Synonyms:	nocazine C
Molecular Formula:	C20H20N2O3
Standard InCHIKey:	LNJXHMVOPQVJDF-XIDKLXSXSA-N
Standard InCHI:	InChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-/t17-/m0/s1
Canonical SMILES:	COc1ccc(cc1)/C=C1/C(=N[C@H](C(=O)N1C)Cc1ccccc1)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
NPO14429	Nocardiopsis dassonvillei	Species	Nocardiopsaceae	Bacteria	isolated from marine sediments	The estuary of Yellow River, Dongying, Shandong Province, China		PMID[21958359]
NPO14429	Nocardiopsis dassonvillei	Species	Nocardiopsaceae	Bacteria	spore			PMID[21958359]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>=	100000	nM	21958359
NPT81	Cell Line	A549	Homo sapiens	IC5	>=	0.1	nM	21958359

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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 NPC9373 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	133
0.1-0.2	932
0.2-0.3	4229
0.3-0.4	8229
0.4-0.5	3982
0.5-0.6	11398
0.6-0.7	1789
0.7-0.8	188
0.8-0.85	7
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6983	Remote Similarity	NPC174629
0.6984	Remote Similarity	NPC471561
0.6993	Remote Similarity	NPC214869
0.7	Intermediate Similarity	NPC276506
0.7006	Intermediate Similarity	NPC251439

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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 NPC9373 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	430
0.2-0.3	803
0.3-0.4	1292
0.4-0.5	2290
0.5-0.6	2903
0.6-0.7	1221
0.7-0.8	94
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6802	Remote Similarity	NPD6747	Phase 1
0.6803	Remote Similarity	NPD6382	Discontinued
0.681	Remote Similarity	NPD4123	Phase 3
0.681	Remote Similarity	NPD2874	Phase 2
0.6815	Remote Similarity	NPD1520	Approved

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Structure

CID9373 OpenBabel06191715332D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -2.5981 2.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 16 25 1 0 0 0 0 17 12 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56600878
ChEMBL	CHEMBL1835447
ZINC

Physicochemical Properties

Molecular Weight:	336.15
ALogP:	-0.7396
MLogP:	3.11
XLogP:	5.138
# Rotatable Bonds:	7
Polar Surface Area:	62.13
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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