NPASS Natural Product

Natural Product: NPC102463

Natural Product ID:	NPC102463
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C15H22O2
Standard InCHIKey:	FMUFYIFXWSUYSC-XXLQHYSLSA-N
Standard InCHI:	InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3/t9-,13-,15-/m1/s1
Canonical SMILES:	C[C@@H]1CCC2=C3C1=COC[C@@]3(C)[C@@H](C2(C)C)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
NPO32658	geniculosporium sp.	Species	Xylariaceae	Eukaryota	isolated from the marine red alga Polysiphonia			PMID[15787444]

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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	PubChem BioAssay data set
NPT1230	Organism	Bacillus megaterium	Bacillus megaterium	IZ	=	0	mm	DrugMatrix in vitro pharmacology data
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	0	mm	24949913
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	5	mm	18183025
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	0	mm	17988094
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	6	mm	15620242

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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 NPC102463 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	82
0.1-0.2	794
0.2-0.3	3749
0.3-0.4	11740
0.4-0.5	7190
0.5-0.6	5568
0.6-0.7	1600
0.7-0.8	165
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6914	Remote Similarity	NPC66566
0.6914	Remote Similarity	NPC133580
0.6914	Remote Similarity	NPC171148
0.6914	Remote Similarity	NPC291503
0.6914	Remote Similarity	NPC69383

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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 NPC102463 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1271
0.2-0.3	4260
0.3-0.4	2494
0.4-0.5	661
0.5-0.6	268
0.6-0.7	81
0.7-0.8	15
0.8-0.85	0
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
0.56	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD5368	Approved
0.5607	Remote Similarity	NPD5128	Approved
0.5607	Remote Similarity	NPD4730	Approved
0.5607	Remote Similarity	NPD6011	Approved

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Structure

External Identifiers

PubChem CID	11345345
ChEMBL	CHEMBL482040
ZINC

Physicochemical Properties

Molecular Weight:	234.16
ALogP:	0.8124
MLogP:	2.89
XLogP:	1.489
# Rotatable Bonds:	5
Polar Surface Area:	29.46
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	17

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