NPASS Natural Product

Natural Product: NPC473004

Natural Product ID:	NPC473004
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H26N2O5
Standard InCHIKey:	CVZRLVRONXDZMM-JNIIIHBOSA-N
Standard InCHI:	InChI=1S/C22H26N2O5/c1-4-13-10-23(12-25)19-9-22(20-8-15(13)16(19)11-29-20)17-6-5-14(27-2)7-18(17)24(28-3)21(22)26/h4-7,12,15-16,19-20H,8-11H2,1-3H3/b13-4+/t15-,16-,19-,20+,22-/m0/s1
Canonical SMILES:	CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1N(C=O)C/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	10.6019/CHEMBL1201861
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	20408555

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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 NPC473004 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	252
0.1-0.2	1175
0.2-0.3	4265
0.3-0.4	8289
0.4-0.5	8885
0.5-0.6	6767
0.6-0.7	1106
0.7-0.8	133
0.8-0.85	7
0.85-0.9	6
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6857	Remote Similarity	NPC317709
0.6857	Remote Similarity	NPC475910
0.6857	Remote Similarity	NPC100573
0.6858	Remote Similarity	NPC475816
0.6859	Remote Similarity	NPC33507

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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 NPC473004 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	609
0.2-0.3	812
0.3-0.4	1284
0.4-0.5	2611
0.5-0.6	2851
0.6-0.7	772
0.7-0.8	35
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
0.6476	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD7811	Phase 3
0.6479	Remote Similarity	NPD3298	Approved
0.6485	Remote Similarity	NPD2971	Approved

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Structure

NPC473004 OpenBabel07101718332D 29 33 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 -2.8427 2.4359 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 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 1.6316 0.6109 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 -1.1109 2.4618 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 -0.2225 0.9749 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 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 1.5692 -0.3872 0.0000 O 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 -1.9843 2.9488 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 4 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 12 23 1 0 0 0 0 12 25 2 0 0 0 0 13 15 1 0 0 0 0 14 27 1 0 0 0 0 15 8 1 6 0 0 0 15 16 1 0 0 0 0 16 11 1 1 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 9 1 1 0 0 0 19 23 1 0 0 0 0 20 22 1 6 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 9 1 6 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3597660
ZINC

Physicochemical Properties

Molecular Weight:	398.18
ALogP:	-1.3543
MLogP:	3.11
XLogP:	0.904
# Rotatable Bonds:	6
Polar Surface Area:	68.31
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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