NPASS Natural Product

Natural Product: NPC113397

Natural Product ID:	NPC113397
Common Name:	Methyl 8-Hydroxy-2,2-Dimethylchromene-6-Carboxylate
IUPAC Name:	methyl 8-hydroxy-2,2-dimethylchromene-6-carboxylate
Synonyms:
Molecular Formula:	C13H14O4
Standard InCHIKey:	AJGXTMLYNUPYFX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h4-7,14H,1-3H3
Canonical SMILES:	COC(=O)c1cc(O)c2c(c1)C=CC(O2)(C)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
NPO33179	piper sp.	Species	Piperaceae	Eukaryota				PMID[15568762]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT487	Organism	Cladosporium cladosporioides	Cladosporium cladosporioides	Activity	=	5	ug	20297825
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	Activity	=	5	ug	26343828

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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 NPC113397 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	267
0.1-0.2	1210
0.2-0.3	2773
0.3-0.4	5797
0.4-0.5	6918
0.5-0.6	2471
0.6-0.7	3946
0.7-0.8	6169
0.8-0.85	1228
0.85-0.9	105
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8431	Intermediate Similarity	NPC120537
0.8431	Intermediate Similarity	NPC71334
0.8431	Intermediate Similarity	NPC310661
0.8431	Intermediate Similarity	NPC120163
0.8431	Intermediate Similarity	NPC295646

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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 NPC113397 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	884
0.2-0.3	1768
0.3-0.4	2519
0.4-0.5	1834
0.5-0.6	1132
0.6-0.7	547
0.7-0.8	181
0.8-0.85	16
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
0.6986	Remote Similarity	NPD5691	Approved
0.6987	Remote Similarity	NPD7097	Phase 1
0.6994	Remote Similarity	NPD3751	Discontinued
0.7	Intermediate Similarity	NPD3267	Approved
0.7	Intermediate Similarity	NPD3266	Approved

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Structure

External Identifiers

PubChem CID	44575762
ChEMBL	CHEMBL489133
ZINC

Physicochemical Properties

Molecular Weight:	234.09
ALogP:	0.4587
MLogP:	2.45
XLogP:	1.828
# Rotatable Bonds:	6
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

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