NPASS Natural Product

Natural Product: NPC290470

Natural Product ID:	NPC290470
Common Name:	Daedalin A
IUPAC Name:	(2R)-2-(hydroxymethyl)-2-methylchromen-6-ol
Synonyms:
Molecular Formula:	C11H12O3
Standard InCHIKey:	LTKJWSBGTNWRNP-LLVKDONJSA-N
Standard InCHI:	InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m1/s1
Canonical SMILES:	OC[C@@]1(C)C=Cc2c(O1)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
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	mycelium			PMID[17986791]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	3

Activity Type	# Activity
Individual Protein	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Inhibition	=	61.6	%	20036119
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Inhibition	=	48.4	%	20036119
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Inhibition	=	28.6	%	20036119
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	208000	nM	20036119

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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 NPC290470 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	205
0.1-0.2	1112
0.2-0.3	3271
0.3-0.4	9034
0.4-0.5	4026
0.5-0.6	3852
0.6-0.7	7006
0.7-0.8	2218
0.8-0.85	138
0.85-0.9	21
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7937	Intermediate Similarity	NPC278552
0.7937	Intermediate Similarity	NPC470510
0.7939	Intermediate Similarity	NPC310854
0.7946	Intermediate Similarity	NPC174911
0.7951	Intermediate Similarity	NPC24474

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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 NPC290470 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	878
0.2-0.3	1705
0.3-0.4	2642
0.4-0.5	1801
0.5-0.6	1084
0.6-0.7	683
0.7-0.8	133
0.8-0.85	4
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6861	Remote Similarity	NPD411	Approved
0.6861	Remote Similarity	NPD3056	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4098	Discontinued
0.6867	Remote Similarity	NPD1934	Approved

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Structure

External Identifiers

PubChem CID	46216805
ChEMBL	CHEMBL602533
ZINC

Physicochemical Properties

Molecular Weight:	192.08
ALogP:	-0.4407
MLogP:	2.34
XLogP:	1.138
# Rotatable Bonds:	4
Polar Surface Area:	49.69
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	14

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