NPASS Natural Product

Natural Product: NPC472337

Natural Product ID:	NPC472337
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H22O5
Standard InCHIKey:	OBCZFFLHSKKTIO-YJTKHTMFSA-N
Standard InCHI:	InChI=1S/C21H22O5/c1-24-20-15-5-3-4-6-16(22)10-7-14-8-11-17(12-9-14)26-18(13-15)21(25-2)19(20)23/h3-6,8-9,11-13,16,22-23H,7,10H2,1-2H3/b5-3-,6-4+/t16-/m0/s1
Canonical SMILES:	COc1c2/C=CC=C[C@H](O)CCc3ccc(Oc(c2)c(c1O)OC)cc3
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
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota				PMID[25420236]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Tissue	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT621	Tissue	Plasma	Homo sapiens	Inhibition	=	35.5	%	25871261
NPT621	Tissue	Plasma	Homo sapiens	Inhibition	=	37.6	%	17958396

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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 NPC472337 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	285
0.1-0.2	1136
0.2-0.3	2916
0.3-0.4	7682
0.4-0.5	5512
0.5-0.6	2494
0.6-0.7	4026
0.7-0.8	4773
0.8-0.85	1228
0.85-0.9	538
0.9-0.95	249
0.95-1	50

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Similarity Score	Similarity Level	Natural Product ID
0.9173	High Similarity	NPC478085
0.9179	High Similarity	NPC234952
0.9185	High Similarity	NPC236306
0.9185	High Similarity	NPC260741
0.9185	High Similarity	NPC22517

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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 NPC472337 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	871
0.2-0.3	1791
0.3-0.4	2688
0.4-0.5	1672
0.5-0.6	932
0.6-0.7	702
0.7-0.8	202
0.8-0.85	18
0.85-0.9	1
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7047	Intermediate Similarity	NPD447	Suspended
0.7048	Intermediate Similarity	NPD27	Approved
0.7048	Intermediate Similarity	NPD2489	Approved
0.7051	Intermediate Similarity	NPD5401	Approved
0.7051	Intermediate Similarity	NPD7004	Clinical (unspecified phase)

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Structure

NPC472337 OpenBabel07101718282D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.7959 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -1.2782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9251 1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -1.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 1 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 20 2 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 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3359256
ZINC

Physicochemical Properties

Molecular Weight:	354.15
ALogP:	-0.5187
MLogP:	3.22
XLogP:	3.571
# Rotatable Bonds:	6
Polar Surface Area:	68.15
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	26

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