NPASS Natural Product

Natural Product: NPC470133

Natural Product ID:	NPC470133
Common Name:	Methylphelligrin B
IUPAC Name:	(2R)-5-hydroxy-2-(4-hydroxyphenyl)-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one
Synonyms:	Methylphelligrin B
Molecular Formula:	C23H20O6
Standard InCHIKey:	BOEWXOMRJRXFIU-HXUWFJFHSA-N
Standard InCHI:	InChI=1S/C23H20O6/c1-28-21-12-19(27)22-18(26)11-20(13-6-8-15(24)9-7-13)29-23(22)16(21)10-14-4-2-3-5-17(14)25/h2-9,12,20,24-25,27H,10-11H2,1H3/t20-/m1/s1
Canonical SMILES:	COc1cc(O)c2c(c1Cc1ccccc1O)O[C@H](CC2=O)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
NPO32484	phellinus baumii	Species	Hymenochaetaceae	Eukaryota				PMID[21531558]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	62.5	%	20060303
NPT2	Others	Unspecified		IC50	=	22460	nM	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 NPC470133 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	255
0.1-0.2	1161
0.2-0.3	2122
0.3-0.4	5672
0.4-0.5	7734
0.5-0.6	2559
0.6-0.7	4179
0.7-0.8	3770
0.8-0.85	1713
0.85-0.9	1050
0.9-0.95	522
0.95-1	152

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Similarity Score	Similarity Level	Natural Product ID
0.9388	High Similarity	NPC20907
0.9392	High Similarity	NPC208152
0.9392	High Similarity	NPC78492
0.9424	High Similarity	NPC287246
0.9424	High Similarity	NPC295261

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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 NPC470133 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	895
0.2-0.3	1361
0.3-0.4	2370
0.4-0.5	2186
0.5-0.6	1281
0.6-0.7	543
0.7-0.8	188
0.8-0.85	38
0.85-0.9	19
0.9-0.95	9
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7158	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD5761	Phase 2
0.7169	Intermediate Similarity	NPD5760	Phase 2
0.7171	Intermediate Similarity	NPD3027	Phase 3
0.7188	Intermediate Similarity	NPD7440	Discontinued

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Structure

NPC470133 OpenBabel07101718272D 29 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -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 -0.8660 2.5000 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 -0.0000 3.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 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 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 0.8660 2.5000 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 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 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 0.8660 -1.5000 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 -4.3301 1.5000 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 -0.0000 -3.0000 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 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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 13 1 6 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53248708
ChEMBL	CHEMBL1780032
ZINC

Physicochemical Properties

Molecular Weight:	392.13
ALogP:	-1.41
MLogP:	3.33
XLogP:	2.986
# Rotatable Bonds:	8
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	29

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