NPASS Natural Product

Natural Product: NPC67650

Natural Product ID:	NPC67650
Common Name:	Lasiodiplodin
IUPAC Name:	(9S)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
Synonyms:	Lasiodiplodin
Molecular Formula:	C17H24O4
Standard InCHIKey:	OKWRDLQBKAOJNC-LBPRGKRZSA-N
Standard InCHI:	InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
Canonical SMILES:	COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0001245 ;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10056	Nicotiana sylvestris	Species	Solanaceae	Eukaryota	UNPD*
NPO10221	Streptomyces alboniger	Species	Streptomycetaceae	Bacteria	UNPD*
NPO10376	Arcyria denudata	Species	Trichiidae	Eukaryota	UNPD*
NPO10391	Dolomiaea souliei	Species	Asteraceae	Eukaryota	UNPD*
NPO10849	Eucalyptus camaldulensis	Species	Myrtaceae	Eukaryota	UNPD*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	UNPD*
NPO12600	Trametes cinnabarina	Species	Coriolaceae	Eukaryota	UNPD*
NPO1534	Jatropha gossypiifolia	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO1585	Onobrychis bobrovii	Species	Fabaceae	Eukaryota	UNPD*
NPO24931	Myelochroa aurulenta	Species	Parmeliaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	4
MIC	6
Others	22

Activity Type	# Activity
Cell Line	3
Organism	9
Others	11
Protein Complex	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25	ug/ml	16781152
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	16781152
NPT2	Others	Unspecified		Inhibition	=	27	%	17432876
NPT2	Others	Unspecified		Inhibition	=	75	%	17432876
NPT2	Others	Unspecified		Inhibition	=	87	%	17432876
NPT2	Others	Unspecified		Inhibition	=	0	%	17432876
NPT2	Others	Unspecified		Inhibition	=	40	%	17432876
NPT2	Others	Unspecified		Inhibition	=	70	%	17432876
NPT2	Others	Unspecified		Inhibition	=	80	%	17432876
NPT2	Others	Unspecified		Inhibition	=	133	%	17432876

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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 NPC67650 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	232
0.1-0.2	1018
0.2-0.3	2159
0.3-0.4	4734
0.4-0.5	7972
0.5-0.6	3143
0.6-0.7	3790
0.7-0.8	5148
0.8-0.85	1923
0.85-0.9	614
0.9-0.95	135
0.95-1	21

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Similarity Score	Similarity Level	Natural Product ID
0.8874	High Similarity	NPC472055
0.8881	High Similarity	NPC354984
0.8881	High Similarity	NPC84266
0.8881	High Similarity	NPC73028
0.8897	High Similarity	NPC471734

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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 NPC67650 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	241
0.1-0.2	854
0.2-0.3	1614
0.3-0.4	2373
0.4-0.5	2044
0.5-0.6	1240
0.6-0.7	563
0.7-0.8	184
0.8-0.85	39
0.85-0.9	5
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7132	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD9264	Approved
0.7132	Intermediate Similarity	NPD9267	Approved
0.7132	Intermediate Similarity	NPD9263	Approved
0.7134	Intermediate Similarity	NPD6190	Approved

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Structure

CID67650 OpenBabel06191715402D 21 22 0 0 1 0 0 0 0 0999 V2000 0.8659 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8653 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 3.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 1.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.0004 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 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 1 1 6 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14562696
ChEMBL	CHEMBL393258
ZINC

Physicochemical Properties

Molecular Weight:	292.17
ALogP:	-2.2679
MLogP:	2.89
XLogP:	5.001
# Rotatable Bonds:	4
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	21

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