NPASS Natural Product

Natural Product: NPC257025

Natural Product ID:	NPC257025
Common Name:	Thunberginol B
IUPAC Name:	3-(3,4-dihydroxyphenyl)-6,8-dihydroxyisochromen-1-one
Synonyms:	thunberginol B
Molecular Formula:	C15H10O6
Standard InCHIKey:	NHFGEHLUROYMEB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H
Canonical SMILES:	Oc1cc(O)c2c(c1)cc(oc2=O)c1ccc(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
NPO33513	hydrangeae dulcis folium	Species	NA	NA				PMID[9871657]
NPO9360.1	Hydrangea macrophylla var. thunbergii	Varieties	Hydrangeaceae	Eukaryota	Leaves			PMID[17609121]

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	8
Others	6
Potency	30

Activity Type	# Activity
Cell Line	6
Individual Protein	29
Others	10

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	6513.1	nM	8350085
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	17782.8	nM	10.6019/CHEMBL1201861
NPT1417	Individual Protein	Transcriptional regulator ERG	Homo sapiens	Potency	35481.3	nM	20112996
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	56234.1	nM	18610999
NPT1852	Individual Protein	Rac GTPase-activating protein 1	Homo sapiens	IC50	20440	nM	19715320
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	39810.7	nM	18298075
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	67015.8	nM	18809939
NPT2	Others	Unspecified		Potency	29092.9	nM	21106458
NPT2	Others	Unspecified		Potency	2818.4	nM	17876006
NPT2	Others	Unspecified		Potency	112201.8	nM	17107790

Showing 1 to 10 of 45 entries

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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 NPC257025 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	298
0.1-0.2	1258
0.2-0.3	2721
0.3-0.4	5968
0.4-0.5	6950
0.5-0.6	2515
0.6-0.7	4121
0.7-0.8	4931
0.8-0.85	1708
0.85-0.9	403
0.9-0.95	14
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8636	High Similarity	NPC315157
0.8636	High Similarity	NPC46736
0.8636	High Similarity	NPC197856
0.8639	High Similarity	NPC280404
0.8639	High Similarity	NPC86373

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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 NPC257025 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	879
0.2-0.3	1630
0.3-0.4	2672
0.4-0.5	1944
0.5-0.6	1131
0.6-0.7	417
0.7-0.8	139
0.8-0.85	26
0.85-0.9	5
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6793	Remote Similarity	NPD6535	Approved
0.6807	Remote Similarity	NPD7458	Discontinued
0.6811	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9261	Approved
0.6816	Remote Similarity	NPD7090	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC257025 OpenBabel07101718292D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7321 1.0000 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 2.5981 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 0.8660 1.5000 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 -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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 -0.0000 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 -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 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 2 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5473310
ChEMBL	CHEMBL70501
ZINC

Physicochemical Properties

Molecular Weight:	286.05
ALogP:	-1.9113
MLogP:	2.45
XLogP:	1.917
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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