NPASS Natural Product

Natural Product: NPC12308

Natural Product ID:	NPC12308
Common Name:	Orcinol Glucoside
IUPAC Name:	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C13H18O7
Standard InCHIKey:	YTXIGTCAQNODGD-UJPOAAIJSA-N
Standard InCHI:	InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)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	Reference
NPO19963	Curculigo orchioides	Species	Hypoxidaceae	Eukaryota	TM-MC*
NPO19963	Curculigo orchioides	Species	Hypoxidaceae	Eukaryota	TCMID*
NPO29310	Hippomarathrum cristatum	NA	NA	NA	UNPD*
NPO29491	Pachycereus weberi	Species	Cactaceae	Eukaryota	UNPD*
NPO4874	Molineria capitulata	Species	Hypoxidaceae	Eukaryota	TCMID*
NPO8381	Curculiginis rhizome	NA	NA	NA	TCMSP*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Others	4

Activity Type	# Activity
Others	5

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity	IC50	=	900	ug/ml	10.1007/s00044-013-0834-7
NPT1	Others	Radical scavenging activity	Activity	=	69.3	%	10.1007/s00044-013-0834-7
NPT2	Others	Unspecified	Activity	=	77.5	%	10.1007/s00044-013-0834-7
NPT2	Others	Unspecified	Activity	=	1.2	ug/ml	10.1007/s00044-013-0834-7
NPT2	Others	Unspecified	Activity	=	70.2	%	10.1007/s00044-013-0834-7

Showing 1 to 5 of 5 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 NPC12308 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	212
0.1-0.2	1110
0.2-0.3	2946
0.3-0.4	7626
0.4-0.5	5693
0.5-0.6	3644
0.6-0.7	5697
0.7-0.8	3452
0.8-0.85	402
0.85-0.9	67
0.9-0.95	38
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.831	Intermediate Similarity	NPC472709
0.8321	Intermediate Similarity	NPC108674
0.8321	Intermediate Similarity	NPC470633
0.8321	Intermediate Similarity	NPC228769
0.8321	Intermediate Similarity	NPC295970

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 NPC12308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	839
0.2-0.3	1871
0.3-0.4	2871
0.4-0.5	1702
0.5-0.6	1005
0.6-0.7	563
0.7-0.8	81
0.8-0.85	5
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6646	Remote Similarity	NPD6801	Discontinued
0.6667	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3225	Approved
0.6667	Remote Similarity	NPD709	Approved
0.6667	Remote Similarity	NPD17	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	12315192
ChEMBL	CHEMBL2425246
ZINC

Physicochemical Properties

Molecular Weight:	286.11
ALogP:	-2.0255
MLogP:	2.12
XLogP:	0.085
# Rotatable Bonds:	9
Polar Surface Area:	119.61
# H-Bond Aceptor:	5
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	20

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