NPASS Natural Product

Natural Product: NPC474565

Natural Product ID:	NPC474565
Common Name:	Rhapontigenin
IUPAC Name:	5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diol
Synonyms:	Rhapontigenin
Molecular Formula:	C16H16O4
Standard InCHIKey:	WHKSEHKYYXHCTA-ONEGZZNKSA-N
Standard InCHI:	InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+
Canonical SMILES:	COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1OC
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
NPO33036	stuhlmannia moavi	Species	Fabaceae	Eukaryota		Madagascar dry forest		PMID[24239390]

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Biological Activity

Activity Type	# Activity
IC50	2
Ki	1

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1603	Individual Protein	Cytochrome P450 1A1	Homo sapiens	Ki	=	90	nM	8158155
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	290	nM	PubChem BioAssay data set
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	21300	nM	23465614

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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 NPC474565 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	219
0.1-0.2	1252
0.2-0.3	3289
0.3-0.4	9597
0.4-0.5	3174
0.5-0.6	2892
0.6-0.7	5395
0.7-0.8	3914
0.8-0.85	678
0.85-0.9	353
0.9-0.95	116
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8819	High Similarity	NPC287745
0.8819	High Similarity	NPC170694
0.8824	High Similarity	NPC232316
0.8824	High Similarity	NPC227217
0.8824	High Similarity	NPC56214

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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 NPC474565 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	926
0.2-0.3	1503
0.3-0.4	2750
0.4-0.5	1859
0.5-0.6	1016
0.6-0.7	701
0.7-0.8	152
0.8-0.85	10
0.85-0.9	5
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.694	Remote Similarity	NPD2231	Phase 2
0.694	Remote Similarity	NPD2235	Phase 2
0.694	Remote Similarity	NPD1608	Approved
0.6944	Remote Similarity	NPD1549	Phase 2
0.6944	Remote Similarity	NPD4664	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	44563762
ChEMBL	CHEMBL473518
ZINC

Physicochemical Properties

Molecular Weight:	272.10
ALogP:	-0.5564
MLogP:	2.78
XLogP:	3.3
# Rotatable Bonds:	8
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	20

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