NPASS Natural Product

Natural Product: NPC137460

Natural Product ID:	NPC137460
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H14O8
Standard InCHIKey:	QKLVXISZLKJRFY-AJSIDQCHSA-N
Standard InCHI:	InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,9,12,17-18,21-23H,6H2/t9-,12+,17+,18+,19+,20-/m0/s1
Canonical SMILES:	O[C@H]1C[C@@H](O)[C@@]23c4c1cccc4O[C@]1(O3)c3c(O2)ccc(c3C(=O)[C@@H]2[C@H]1O2)O
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
NPO32546	ymf 1.01029	NA	NA	NA				PMID[18479163]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	Activity	=	27.8	%	19459694
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	Activity	=	64.2	%	20022253
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	Activity	=	39.6	%	18547683
NPT593	Organism	Bursaphelenchus xylophilus	Bursaphelenchus xylophilus	Activity	=	52.3	%	19581457

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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 NPC137460 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	357
0.1-0.2	1345
0.2-0.3	2666
0.3-0.4	6071
0.4-0.5	6398
0.5-0.6	3599
0.6-0.7	4456
0.7-0.8	4303
0.8-0.85	1338
0.85-0.9	345
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8605	High Similarity	NPC81042
0.8605	High Similarity	NPC19108
0.8605	High Similarity	NPC294629
0.8605	High Similarity	NPC220173
0.8605	High Similarity	NPC473327

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 NPC137460 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	378
0.1-0.2	881
0.2-0.3	1852
0.3-0.4	2646
0.4-0.5	1884
0.5-0.6	1008
0.6-0.7	365
0.7-0.8	106
0.8-0.85	31
0.85-0.9	10
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6748	Remote Similarity	NPD1608	Approved
0.6748	Remote Similarity	NPD9717	Approved
0.6751	Remote Similarity	NPD4360	Phase 2
0.6751	Remote Similarity	NPD4363	Phase 3
0.6754	Remote Similarity	NPD4419	Clinical (unspecified phase)

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Structure

NPC137460 OpenBabel07101719142D 28 34 0 0 1 0 0 0 0 0999 V2000 -0.1359 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -1.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1796 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -0.4342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6026 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -0.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6026 0.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6369 -0.4342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7366 -0.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4686 -3.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -1.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.8436 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 19 1 1 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 24 2 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 6 0 0 0 18 25 1 0 0 0 0 19 14 1 1 0 0 0 19 26 1 0 0 0 0 19 28 1 0 0 0 0 20 15 1 6 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24899653
ChEMBL	CHEMBL488950
ZINC

Physicochemical Properties

Molecular Weight:	382.07
ALogP:	-2.8174
MLogP:	2.78
XLogP:	-0.168
# Rotatable Bonds:	3
Polar Surface Area:	117.98
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	28

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