NPASS Natural Product

Natural Product: NPC137296

Natural Product ID:	NPC137296
Common Name:	4-Hydroxy-6-Methoxy-Gamma-7-Dimethyl-3-Oxo-Pthalansorbic Acid
IUPAC Name:	(2E,4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexa-2,4-dienoic acid
Synonyms:
Molecular Formula:	C17H18O6
Standard InCHIKey:	CDBFUCVJNKRICB-PGWPIGLESA-N
Standard InCHI:	InChI=1S/C17H18O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4-5,7,20H,6,8H2,1-3H3,(H,18,19)/b7-5+,9-4+
Canonical SMILES:	COc1c(C/C=C(/C=C/C(=O)O)C)c(O)c2c(c1C)COC2=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19761	Talaromyces rugulosus	Species	Trichocomaceae	Eukaryota	UNPD*
NPO29216	Toddaliopsis bremekampii	Species	Rutaceae	Eukaryota	UNPD*
NPO29301	Cyrtomium fortunei	Species	Dryopteridaceae	Eukaryota	UNPD*
NPO29389	Haplophyllum tuberculatum	Species	Rutaceae	Eukaryota	UNPD*
NPO29410	Cedrus libanotica	Species	Pinaceae	Eukaryota	UNPD*
NPO29464	Kyllinga brevifolia	Species	Cyperaceae	Eukaryota	UNPD*
NPO29500	Athanasia calva	Species	Asteraceae	Eukaryota	UNPD*
NPO33349	penicillium rugulosum	Species	Aspergillaceae	Eukaryota	PMID[18327911]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	Activity	=	0.11	ug/ml	18327911

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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 NPC137296 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	233
0.1-0.2	1087
0.2-0.3	2067
0.3-0.4	4587
0.4-0.5	7560
0.5-0.6	4180
0.6-0.7	4286
0.7-0.8	5125
0.8-0.85	1488
0.85-0.9	256
0.9-0.95	17
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8562	High Similarity	NPC149526
0.8562	High Similarity	NPC170169
0.8562	High Similarity	NPC290671
0.8562	High Similarity	NPC474417
0.8562	High Similarity	NPC478148

Showing 1 to 5 of 200 entries

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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 NPC137296 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	867
0.2-0.3	1664
0.3-0.4	2478
0.4-0.5	2086
0.5-0.6	1211
0.6-0.7	403
0.7-0.8	170
0.8-0.85	22
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7	Intermediate Similarity	NPD8491	Approved
0.7	Intermediate Similarity	NPD3972	Approved
0.7013	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6696	Suspended
0.7031	Intermediate Similarity	NPD7783	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID137296 OpenBabel06191715492D 23 24 0 0 0 0 0 0 0 0999 V2000 -5.8690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 1.0000 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 -5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 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 -8.4670 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 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 9 1 0 0 0 0 2 10 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448288
ChEMBL	CHEMBL256762
ZINC

Physicochemical Properties

Molecular Weight:	318.11
ALogP:	1.4071
MLogP:	2.67
XLogP:	2.012
# Rotatable Bonds:	10
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	23

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