NPASS Natural Product

Natural Product: NPC176983

Natural Product ID:	NPC176983
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H24N2O3
Standard InCHIKey:	ZXRGGMATGWCUBP-MAXSUOQJSA-N
Standard InCHI:	InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+/t13-,14-,16-,18+,20-/m0/s1
Canonical SMILES:	CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC/C(=CC)/[C@@H]3C[C@H]2OC[C@H]13
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
NPO21995	Gelsemium elegans	Species	Gelsemiaceae	Eukaryota				PMID[26222693]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	11975495
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	10.6019/CHEMBL1201861

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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 NPC176983 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	170
0.1-0.2	926
0.2-0.3	3437
0.3-0.4	13681
0.4-0.5	9124
0.5-0.6	2830
0.6-0.7	587
0.7-0.8	116
0.8-0.85	14
0.85-0.9	1
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6708	Remote Similarity	NPC187231
0.6719	Remote Similarity	NPC97100
0.6719	Remote Similarity	NPC245916
0.6719	Remote Similarity	NPC473375
0.672	Remote Similarity	NPC5630

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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 NPC176983 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	137
0.1-0.2	478
0.2-0.3	795
0.3-0.4	1159
0.4-0.5	3143
0.5-0.6	2915
0.6-0.7	521
0.7-0.8	13
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
0.6289	Remote Similarity	NPD2565	Phase 2
0.6289	Remote Similarity	NPD2564	Approved
0.6292	Remote Similarity	NPD2790	Discontinued
0.6294	Remote Similarity	NPD1626	Approved
0.6298	Remote Similarity	NPD6454	Clinical (unspecified phase)

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Structure

NPC176983 OpenBabel07101719242D 25 29 0 0 1 0 0 0 0 0999 V2000 6.1328 -0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.8299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4135 1.8048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6359 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 2.2387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 0.0481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9960 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.8299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5271 1.0559 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 1.5089 -0.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 17 2 0 0 0 0 8 18 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 6 0 0 0 13 14 1 0 0 0 0 14 11 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 9 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 6 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 9 1 6 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3597666
ZINC

Physicochemical Properties

Molecular Weight:	340.18
ALogP:	-1.0192
MLogP:	3.11
XLogP:	1.767
# Rotatable Bonds:	3
Polar Surface Area:	50.8
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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