NPASS Natural Product

Natural Product: NPC471676

Natural Product ID:	NPC471676
Common Name:	1-(3,5-Dihydroxy-2,2-Dimethylchroman-6-Yl)-3-(4-Methoxyphenyl)Propan-1-One
IUPAC Name:	1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one
Synonyms:
Molecular Formula:	C21H24O5
Standard InCHIKey:	SXUATLUQEIRYSG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3
Canonical SMILES:	COc1ccc(cc1)CCC(=O)c1ccc2c(c1O)CC(C(O2)(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
NPO4010	Flemingia philippinensis	Species	Fabaceae	Eukaryota	roots			PMID[24412339]

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Biological Activity

Activity Type	# Activity
IC50	2
Ki	2

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	Ki	=	9360	nM	22212722
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	18400	nM	17489580
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Ki	=	13300	nM	20498315
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	32600	nM	20498315

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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 NPC471676 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	270
0.1-0.2	1057
0.2-0.3	2119
0.3-0.4	4938
0.4-0.5	7656
0.5-0.6	3270
0.6-0.7	3269
0.7-0.8	4296
0.8-0.85	1714
0.85-0.9	1537
0.9-0.95	656
0.95-1	107

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Similarity Score	Similarity Level	Natural Product ID
0.9384	High Similarity	NPC67805
0.9384	High Similarity	NPC148011
0.9384	High Similarity	NPC290133
0.9384	High Similarity	NPC176229
0.9384	High Similarity	NPC187282

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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 NPC471676 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	811
0.2-0.3	1504
0.3-0.4	2403
0.4-0.5	2140
0.5-0.6	1195
0.6-0.7	550
0.7-0.8	215
0.8-0.85	27
0.85-0.9	23
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD3972	Approved
0.7277	Intermediate Similarity	NPD7874	Approved
0.7277	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD651	Clinical (unspecified phase)

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Structure

NPC471676 OpenBabel07101718182D 26 28 0 0 1 0 0 0 0 0999 V2000 1.1248 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -4.3301 -1.5000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -0.8660 -1.5000 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 -0.8660 -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 3 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76328261
ChEMBL	CHEMBL3103545
ZINC

Physicochemical Properties

Molecular Weight:	356.16
ALogP:	-0.687
MLogP:	3.22
XLogP:	3.592
# Rotatable Bonds:	10
Polar Surface Area:	75.99
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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