NPASS Natural Product

Natural Product: NPC12377

Natural Product ID:	NPC12377
Common Name:	Cladrin
IUPAC Name:	3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one
Synonyms:	Cladrin
Molecular Formula:	C17H14O5
Standard InCHIKey:	VFZIJLPRJAQGFO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
Canonical SMILES:	COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)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
NPO25653	Spatholobus suberectus	Species	Fabaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Others	4
Potency	23

Activity Type	# Activity
Individual Protein	18
Organism	3
Others	4
Uncleic Acid	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT157	Individual Protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency		17782.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio	=	2.53		20829041
NPT2	Others	Unspecified		Potency	=	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5623.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4466.8	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set

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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 NPC12377 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	273
0.1-0.2	1226
0.2-0.3	2516
0.3-0.4	6195
0.4-0.5	6800
0.5-0.6	2203
0.6-0.7	3592
0.7-0.8	4427
0.8-0.85	1859
0.85-0.9	1314
0.9-0.95	441
0.95-1	43

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Similarity Score	Similarity Level	Natural Product ID
0.9189	High Similarity	NPC82325
0.9189	High Similarity	NPC100887
0.9189	High Similarity	NPC120163
0.9189	High Similarity	NPC301323
0.9195	High Similarity	NPC213622

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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 NPC12377 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	306
0.1-0.2	888
0.2-0.3	1507
0.3-0.4	2524
0.4-0.5	1992
0.5-0.6	1181
0.6-0.7	554
0.7-0.8	152
0.8-0.85	31
0.85-0.9	20
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7034	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7584	Approved
0.7039	Intermediate Similarity	NPD8150	Discontinued
0.7039	Intermediate Similarity	NPD8434	Phase 2
0.7053	Intermediate Similarity	NPD8151	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID12377 OpenBabel06191715342D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5748605
ChEMBL	CHEMBL454746
ZINC

Physicochemical Properties

Molecular Weight:	298.08
ALogP:	-1.2306
MLogP:	2.78
XLogP:	2.55
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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