NPASS Natural Product

Natural Product: NPC476968

Natural Product ID:	NPC476968
Common Name:	Nobilin D
IUPAC Name:	4-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol
Synonyms:	Nobilin D
Molecular Formula:	C17H20O6
Standard InCHIKey:	SCNNIVKGPABBOM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H20O6/c1-21-14-7-10(4-5-12(14)18)6-13(19)11-8-15(22-2)17(20)16(9-11)23-3/h4-5,7-9,13,18-20H,6H2,1-3H3
Canonical SMILES:	COc1cc(ccc1O)CC(c1cc(OC)c(c(c1)OC)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
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota	stems	Yunnan Province, China	2004	PMID[17253844]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	19900	nM	17253844
NPT2735	Cell Line	RAW	Mus musculus	IC50	=	15300	nM	17253844

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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 NPC476968 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	262
0.1-0.2	1064
0.2-0.3	2492
0.3-0.4	7017
0.4-0.5	6450
0.5-0.6	2484
0.6-0.7	4570
0.7-0.8	4741
0.8-0.85	961
0.85-0.9	492
0.9-0.95	287
0.95-1	69

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Similarity Score	Similarity Level	Natural Product ID
0.9225	High Similarity	NPC263064
0.9231	High Similarity	NPC164787
0.9231	High Similarity	NPC165155
0.9231	High Similarity	NPC34103
0.9231	High Similarity	NPC24490

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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 NPC476968 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	851
0.2-0.3	1603
0.3-0.4	2658
0.4-0.5	1850
0.5-0.6	1024
0.6-0.7	697
0.7-0.8	206
0.8-0.85	13
0.85-0.9	2
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.705	Intermediate Similarity	NPD2232	Approved
0.7055	Intermediate Similarity	NPD6653	Approved
0.7059	Intermediate Similarity	NPD52	Approved
0.7059	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7526	Approved

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Structure

External Identifiers

PubChem CID	16104870
ChEMBL	CHEMBL219065
ZINC

Physicochemical Properties

Molecular Weight:	320.13
ALogP:	-1.5243
MLogP:	2.67
XLogP:	1.188
# Rotatable Bonds:	12
Polar Surface Area:	88.38
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	23

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