NPASS Natural Product

Natural Product: NPC104167

Natural Product ID:	NPC104167
Common Name:	(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[3-[(E)-3-Hydroxyprop-1-Enyl]-2,5-Dimethoxyphenoxy]Oxane-3,4,5-Triol
IUPAC Name:	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-3-hydroxyprop-1-enyl]-2,5-dimethoxyphenoxy]oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C17H24O9
Standard InCHIKey:	SPPYYXOQQMWVFK-QNHGNZIUSA-N
Standard InCHI:	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)16(24-2)11(7-10)25-17-15(22)14(21)13(20)12(8-19)26-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17-/m1/s1
Canonical SMILES:	OC/C=C/c1cc(OC)cc(c1OC)O[C@@H]1O[C@H](CO)[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	Isolation Part	Collection Location	Collection Time	Reference
NPO23424	Dirca palustris	Species	Thymelaeaceae	Eukaryota				PMID[10579873]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	Inhibition	=	9.2	%	12105963

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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 NPC104167 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	266
0.1-0.2	1168
0.2-0.3	3053
0.3-0.4	7517
0.4-0.5	5601
0.5-0.6	3304
0.6-0.7	4930
0.7-0.8	4024
0.8-0.85	744
0.85-0.9	238
0.9-0.95	44
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8621	High Similarity	NPC106138
0.8621	High Similarity	NPC55158
0.8623	High Similarity	NPC234333
0.8623	High Similarity	NPC47398
0.8623	High Similarity	NPC121812

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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 NPC104167 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	869
0.2-0.3	1901
0.3-0.4	2813
0.4-0.5	1668
0.5-0.6	991
0.6-0.7	555
0.7-0.8	107
0.8-0.85	5
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6735	Remote Similarity	NPD3225	Approved
0.6735	Remote Similarity	NPD2922	Phase 1
0.6748	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD4110	Phase 3
0.6752	Remote Similarity	NPD4628	Phase 3

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Structure

NPC104167 OpenBabel07101719512D 26 27 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 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 2.0000 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 -1.7321 3.0000 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 -2.5981 -1.5000 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 -2.5981 0.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -2.5000 0.0000 O 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 -0.8660 0.5000 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 8 1 6 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 21 1 6 0 0 0 15 17 1 0 0 0 0 15 22 1 1 0 0 0 16 24 1 0 0 0 0 17 25 1 6 0 0 0 17 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10785494
ChEMBL	CHEMBL479669
ZINC

Physicochemical Properties

Molecular Weight:	372.14
ALogP:	-2.2917
MLogP:	2.34
XLogP:	-0.417
# Rotatable Bonds:	14
Polar Surface Area:	138.07
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	26

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