NPASS Natural Product

Natural Product: NPC13713

Natural Product ID:	NPC13713
Common Name:	Oidiolactone D
IUPAC Name:
Synonyms:	oidiolactone D
Molecular Formula:	C16H18O6
Standard InCHIKey:	GEOBAHFMJINOOY-OQMNTFJPSA-N
Standard InCHI:	InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13+,14+,15-,16-/m0/s1
Canonical SMILES:	O=C1O[C@@H](O)[C@@]23C(=C1)[C@@]1(C)CCC[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)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
NPO33130	oidiodendron truncata	Species	Myxotrichaceae	Eukaryota				PMID[10514300]

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Organism	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1230	Organism	Bacillus megaterium	Bacillus megaterium	IZ	=	0	mm	23819871
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	1	mm	12713406
NPT1232	Organism	Eurotium repens	Eurotium repens	IZ	=	1	mm	23819871
NPT1233	Organism	Mycotypha microspora	Mycotypha microspora	IZ	=	1	mm	23819871
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	1	mm	19182783
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	mm	23819871

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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 NPC13713 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	175
0.1-0.2	906
0.2-0.3	2727
0.3-0.4	4413
0.4-0.5	7635
0.5-0.6	7642
0.6-0.7	4469
0.7-0.8	2569
0.8-0.85	317
0.85-0.9	30
0.9-0.95	3
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.812	Intermediate Similarity	NPC181145
0.812	Intermediate Similarity	NPC474906
0.812	Intermediate Similarity	NPC472274
0.812	Intermediate Similarity	NPC18547
0.812	Intermediate Similarity	NPC473798

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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 NPC13713 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1411
0.2-0.3	3429
0.3-0.4	2610
0.4-0.5	932
0.5-0.6	374
0.6-0.7	163
0.7-0.8	63
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6159	Remote Similarity	NPD8448	Approved
0.6174	Remote Similarity	NPD7625	Phase 1
0.6174	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6202	Remote Similarity	NPD5217	Approved
0.6202	Remote Similarity	NPD5216	Approved

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Structure

NPC13713 OpenBabel07101719142D 22 26 0 0 1 0 0 0 0 0999 V2000 0.1142 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 -2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.6910 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 1 0 0 0 10 14 1 1 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 1 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 1 1 1 0 0 0 15 2 1 6 0 0 0 16 7 1 6 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10662409
ChEMBL	CHEMBL480668
ZINC

Physicochemical Properties

Molecular Weight:	306.11
ALogP:	-0.6343
MLogP:	2.56
XLogP:	0.23
# Rotatable Bonds:	3
Polar Surface Area:	85.36
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	22

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