NPASS Natural Product

Natural Product: NPC295261

Natural Product ID:	NPC295261
Common Name:	Steppogenin
IUPAC Name:	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:	Steppogenin
Molecular Formula:	C15H12O6
Standard InCHIKey:	QBLQLKNOKUHRCH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2
Canonical SMILES:	Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc(cc2O)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
NPO10498	Artocarpus dadah	Species	Moraceae	Eukaryota	bark and twigs	Tewah, Central Kalimantan, Indonesia (N 38� 57.003�; W 094� 44.767�)	1999-OCT	PMID[11858749]
NPO10498	Artocarpus dadah	Species	Moraceae	Eukaryota				TCMID*
NPO10498	Artocarpus dadah	Species	Moraceae	Eukaryota				HerDing*
NPO28265	Morus alba	Species	Moraceae	Eukaryota	Leaves	Chungbuk, Korea		PMID[25935644]
NPO28265	Morus alba	Species	Moraceae	Eukaryota				TM-MC*
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota				HerDing*
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota				TCMID*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
IC50	6
Others	2

Activity Type	# Activity
Individual Protein	7
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	Inhibition	=	4.4	%	25935644
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	IC50	>	70000	nM	25935644
NPT2	Others	Unspecified		Inhibition	=	66.7	%	11858749
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	5900	nM	11858749
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	46400	nM	11858749
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	1300	nM	21561780
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	26500	nM	21561780
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	26500	nM	23391365

Showing 1 to 8 of 8 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 NPC295261 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	271
0.1-0.2	1161
0.2-0.3	2650
0.3-0.4	6405
0.4-0.5	6661
0.5-0.6	2490
0.6-0.7	4407
0.7-0.8	3675
0.8-0.85	1601
0.85-0.9	994
0.9-0.95	464
0.95-1	110

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Similarity Score	Similarity Level	Natural Product ID
0.9353	High Similarity	NPC110776
0.9353	High Similarity	NPC303185
0.9353	High Similarity	NPC87486
0.9353	High Similarity	NPC124780
0.9353	High Similarity	NPC271590

Showing 1 to 5 of 200 entries

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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 NPC295261 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	891
0.2-0.3	1478
0.3-0.4	2450
0.4-0.5	2053
0.5-0.6	1292
0.6-0.7	495
0.7-0.8	155
0.8-0.85	39
0.85-0.9	16
0.9-0.95	6
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7059	Intermediate Similarity	NPD5406	Approved
0.7066	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD9494	Approved
0.7078	Intermediate Similarity	NPD2424	Discontinued
0.709	Intermediate Similarity	NPD968	Approved

Showing 1 to 5 of 200 entries

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Structure

CID295261 OpenBabel06191716102D 21 23 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 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 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 -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 -2.5981 -0.5000 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 1.0000 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 -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 3 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 4.3301 1.5000 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 0.8660 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 -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 9 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21596130
ChEMBL	CHEMBL465194
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.2747
MLogP:	2.45
XLogP:	-0.066
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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