NPASS Natural Product

Natural Product: NPC477410

Natural Product ID:	NPC477410
Common Name:	Lantalucratin F
IUPAC Name:
Synonyms:	Lantalucratin F
Molecular Formula:	C17H18O7
Standard InCHIKey:	FFUSOBBHWWRXGL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H18O7/c1-7(2)10(18)5-9-13(19)12-8(14(20)17(9)24-4)6-11(23-3)15(21)16(12)22/h6,10,18,21-22H,1,5H2,2-4H3
Canonical SMILES:	COC1=C(CC(C(=C)C)O)C(=O)c2c(C1=O)cc(c(c2O)O)OC
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
NPO8246	Lantana involucrata	Species	Verbenaceae	Eukaryota				PMID[15217280]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT308	Cell Line	CAKI-1	Homo sapiens	IC50	>	10000	nM	15217280
NPT308	Cell Line	CAKI-1	Homo sapiens	Inhibition	=	13	%	15217280
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	15217280
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	9	%	15217280

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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 NPC477410 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	321
0.1-0.2	1172
0.2-0.3	2403
0.3-0.4	5522
0.4-0.5	7168
0.5-0.6	3072
0.6-0.7	3855
0.7-0.8	4889
0.8-0.85	1911
0.85-0.9	545
0.9-0.95	30
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8679	High Similarity	NPC45849
0.8679	High Similarity	NPC200761
0.8679	High Similarity	NPC80534
0.8679	High Similarity	NPC57674
0.8688	High Similarity	NPC291508

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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 NPC477410 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	912
0.2-0.3	1780
0.3-0.4	2658
0.4-0.5	1844
0.5-0.6	1023
0.6-0.7	437
0.7-0.8	138
0.8-0.85	32
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6882	Remote Similarity	NPD4357	Discontinued
0.6888	Remote Similarity	NPD4582	Approved
0.6888	Remote Similarity	NPD4583	Approved
0.6893	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD3450	Approved

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL487398
ZINC

Physicochemical Properties

Molecular Weight:	334.11
ALogP:	-1.0208
MLogP:	2.56
XLogP:	-0.292
# Rotatable Bonds:	11
Polar Surface Area:	113.29
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	24

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