NPASS Natural Product

Natural Product: NPC142863

Natural Product ID:	NPC142863
Common Name:	(R)-7-Hydroxy-4-(4-Hydroxyphenyl)-6-(4-Methoxy-6-Oxo-6H-Pyran-2-Yl)-5-Methylchroman-2-One
IUPAC Name:	(4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one
Synonyms:
Molecular Formula:	C22H18O7
Standard InCHIKey:	IZLDEMGPMNPSSR-OAHLLOKOSA-N
Standard InCHI:	InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1
Canonical SMILES:	COc1cc(=O)oc(c1)c1c(O)cc2c(c1C)[C@H](CC(=O)O2)c1ccc(cc1)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
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota				PMID[16297615]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Inhibition	=	42.33	%	2453615
NPT1	Others	Radical scavenging activity		Inhibition	=	43.67	%	15113164

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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 NPC142863 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	251
0.1-0.2	1133
0.2-0.3	1998
0.3-0.4	4599
0.4-0.5	8066
0.5-0.6	3024
0.6-0.7	3666
0.7-0.8	5876
0.8-0.85	1924
0.85-0.9	346
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.859	High Similarity	NPC18699
0.8591	High Similarity	NPC85162
0.8591	High Similarity	NPC86069
0.8591	High Similarity	NPC107177
0.8591	High Similarity	NPC11700

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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 NPC142863 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	877
0.2-0.3	1347
0.3-0.4	2321
0.4-0.5	2149
0.5-0.6	1290
0.6-0.7	641
0.7-0.8	206
0.8-0.85	48
0.85-0.9	7
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7241	Intermediate Similarity	NPD9545	Approved
0.7241	Intermediate Similarity	NPD1894	Discontinued
0.7255	Intermediate Similarity	NPD6233	Phase 2
0.7256	Intermediate Similarity	NPD6502	Phase 2
0.7261	Intermediate Similarity	NPD2344	Approved

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Structure

NPC142863 OpenBabel07101719252D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -5.1962 3.0000 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 -1.7321 0.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 0.0000 2.0000 0.0000 C 0 0 2 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 -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 -4.3301 3.5000 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 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 0.0000 6.0000 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 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 12 1 1 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44407909
ChEMBL	CHEMBL381403
ZINC

Physicochemical Properties

Molecular Weight:	394.11
ALogP:	-0.6734
MLogP:	3.11
XLogP:	3.208
# Rotatable Bonds:	7
Polar Surface Area:	102.29
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	29

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