NPASS Natural Product

Natural Product: NPC154345

Natural Product ID:	NPC154345
Common Name:	3-(3,4-Dihydroxyphenyl)-1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)Propan-1-One
IUPAC Name:	3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one
Synonyms:
Molecular Formula:	C20H20O5
Standard InCHIKey:	VPFUWHKTPYPNGT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3
Canonical SMILES:	O=C(c1ccc2c(c1O)C=CC(O2)(C)C)CCc1ccc(c(c1)O)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
NPO13519	Crotonis fructus	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
MIC	1
Others	1

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	MIC	=	29410	nM	23270565
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	=	30	%	15225696

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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 NPC154345 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	307
0.1-0.2	1291
0.2-0.3	2577
0.3-0.4	6594
0.4-0.5	6367
0.5-0.6	2365
0.6-0.7	3530
0.7-0.8	4181
0.8-0.85	1642
0.85-0.9	1376
0.9-0.95	607
0.95-1	52

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Similarity Score	Similarity Level	Natural Product ID
0.9257	High Similarity	NPC196277
0.9257	High Similarity	NPC119059
0.9257	High Similarity	NPC195202
0.9257	High Similarity	NPC194653
0.9257	High Similarity	NPC139364

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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 NPC154345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	920
0.2-0.3	1495
0.3-0.4	2575
0.4-0.5	1982
0.5-0.6	1113
0.6-0.7	527
0.7-0.8	154
0.8-0.85	33
0.85-0.9	19
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7055	Intermediate Similarity	NPD8166	Discontinued
0.7055	Intermediate Similarity	NPD7003	Approved
0.7086	Intermediate Similarity	NPD2403	Approved
0.7095	Intermediate Similarity	NPD5536	Phase 2
0.7101	Intermediate Similarity	NPD6844	Discontinued

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Structure

CID154345 OpenBabel06191715522D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 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 6.9282 2.0000 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 4.3301 1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 6.0622 0.5000 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 2.5981 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 3.4641 2.0000 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 6.9282 -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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 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 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 20 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11473265
ChEMBL	CHEMBL181576
ZINC

Physicochemical Properties

Molecular Weight:	340.13
ALogP:	-0.6397
MLogP:	3.11
XLogP:	3.167
# Rotatable Bonds:	9
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	25

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