NPASS Natural Product

Natural Product: NPC213936

Natural Product ID:	NPC213936
Common Name:	Lakoochin B
IUPAC Name:	4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol
Synonyms:
Molecular Formula:	C29H34O4
Standard InCHIKey:	SYIDABHGIYOYPG-KEBDBYFISA-N
Standard InCHI:	InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+
Canonical SMILES:	C/C(=CCc1c(O)cc(c(c1c1cc2c(o1)cc(cc2)O)CC=C(C)C)O)/CCC=C(C)C
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
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	2
MIC	1

Activity Type	# Activity
Cell Line	1
Organism	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	=	3.1	ug/ml	15043440
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	50	ug/ml	15043440
NPT91	Cell Line	KB	Homo sapiens	IC50	=	6.1	ug/ml	15043440

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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 NPC213936 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	306
0.1-0.2	1308
0.2-0.3	2248
0.3-0.4	5886
0.4-0.5	7317
0.5-0.6	2650
0.6-0.7	3943
0.7-0.8	4313
0.8-0.85	1948
0.85-0.9	867
0.9-0.95	79
0.95-1	24

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Similarity Score	Similarity Level	Natural Product ID
0.8812	High Similarity	NPC38591
0.8812	High Similarity	NPC109180
0.8812	High Similarity	NPC472581
0.8816	High Similarity	NPC290133
0.8816	High Similarity	NPC187282

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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 NPC213936 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	944
0.2-0.3	1348
0.3-0.4	2517
0.4-0.5	2144
0.5-0.6	1208
0.6-0.7	485
0.7-0.8	154
0.8-0.85	41
0.85-0.9	11
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7043	Intermediate Similarity	NPD3269	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6844	Discontinued
0.7078	Intermediate Similarity	NPD4749	Approved
0.7079	Intermediate Similarity	NPD7228	Approved

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Structure

CID213936 OpenBabel06191716002D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.5878 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 4.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 5.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 28 2 0 0 0 0 16 22 2 0 0 0 0 16 27 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 21 27 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6479925
ChEMBL	CHEMBL465156
ZINC

Physicochemical Properties

Molecular Weight:	446.25
ALogP:	3.452
MLogP:	4.21
XLogP:	6.657
# Rotatable Bonds:	16
Polar Surface Area:	73.83
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	33

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