NPASS Natural Product

Natural Product: NPC2401

Natural Product ID:	NPC2401
Common Name:	2,2-Dimethylchromene-6-Carboxylic Acid
IUPAC Name:	2,2-dimethylchromene-6-carboxylic acid
Synonyms:
Molecular Formula:	C12H12O3
Standard InCHIKey:	AXICIBPYBONRSP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
Canonical SMILES:	OC(=O)c1ccc2c(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	Reference
NPO17626	Gentiana algida	Species	Gentianaceae	Eukaryota	TCM_Taiwan*
NPO17626	Gentiana algida	Species	Gentianaceae	Eukaryota	HerDing*
NPO17626	Gentiana algida	Species	Gentianaceae	Eukaryota	TCMID*
NPO33179	piper sp.	Species	Piperaceae	Eukaryota	PMID[15568762]
NPO8059	Piper aduncum	Species	Piperaceae	Eukaryota	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	2
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	15568762
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	Activity	=	5	ug	15568762
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	EC50	=	251500	nM	26517152
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	IC50	>	300000	nM	26517152

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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 NPC2401 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	223
0.1-0.2	1197
0.2-0.3	2641
0.3-0.4	6223
0.4-0.5	6802
0.5-0.6	2713
0.6-0.7	5953
0.7-0.8	4424
0.8-0.85	656
0.85-0.9	45
0.9-0.95	8
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8284	Intermediate Similarity	NPC196979
0.8286	Intermediate Similarity	NPC3188
0.8286	Intermediate Similarity	NPC254010
0.8286	Intermediate Similarity	NPC229916
0.8286	Intermediate Similarity	NPC282300

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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 NPC2401 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	935
0.2-0.3	1433
0.3-0.4	2442
0.4-0.5	2018
0.5-0.6	1346
0.6-0.7	538
0.7-0.8	169
0.8-0.85	24
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.698	Remote Similarity	NPD2424	Discontinued
0.6987	Remote Similarity	NPD5889	Approved
0.6987	Remote Similarity	NPD5890	Approved
0.6988	Remote Similarity	NPD6559	Discontinued
0.6993	Remote Similarity	NPD4625	Phase 3

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Structure

External Identifiers

PubChem CID	5319235
ChEMBL	CHEMBL469159
ZINC

Physicochemical Properties

Molecular Weight:	204.08
ALogP:	0.668
MLogP:	2.45
XLogP:	2.47
# Rotatable Bonds:	4
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	15

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