NPASS Natural Product

Natural Product: NPC145112

Natural Product ID:	NPC145112
Common Name:	(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-Dihydroxypropoxy]-3,4,5-Trihydroxyoxan-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
IUPAC Name:	(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C15H28O13
Standard InCHIKey:	CPJPQXHWHOMKBP-HQDWSMQCSA-N
Standard InCHI:	InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12-,13-,14-,15+/m1/s1
Canonical SMILES:	OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)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
NPO15586	Oxyanthus pyriformis	Species	Rubiaceae	Eukaryota	UNPD*
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	UNPD*
NPO22115	Senecio elegans	Species	Asteraceae	Eukaryota	UNPD*
NPO22963	Gonospermum gomerae	Species	Asteraceae	Eukaryota	UNPD*
NPO23825	Bursera delpechiana	Species	Burseraceae	Eukaryota	UNPD*
NPO23875	Protium heptaphyllum	Species	Burseraceae	Eukaryota	UNPD*
NPO24438	Pyrenophora avenae	Species	Pleosporaceae	Eukaryota	UNPD*
NPO8598	Scilla indica	Species	Hyacinthaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	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
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	>	100000	nM	9677270

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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 NPC145112 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	512
0.1-0.2	5477
0.2-0.3	13246
0.3-0.4	7621
0.4-0.5	2987
0.5-0.6	769
0.6-0.7	164
0.7-0.8	50
0.8-0.85	20
0.85-0.9	23
0.9-0.95	9
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.6533	Remote Similarity	NPC472203
0.6533	Remote Similarity	NPC477319
0.6533	Remote Similarity	NPC184915
0.6533	Remote Similarity	NPC173328
0.6533	Remote Similarity	NPC472204

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 NPC145112 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	858
0.1-0.2	5410
0.2-0.3	2028
0.3-0.4	531
0.4-0.5	176
0.5-0.6	90
0.6-0.7	36
0.7-0.8	10
0.8-0.85	4
0.85-0.9	6
0.9-0.95	5
0.95-1	7

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5616	Remote Similarity	NPD2686	Approved
0.5616	Remote Similarity	NPD2254	Approved
0.5616	Remote Similarity	NPD2687	Approved
0.5636	Remote Similarity	NPD7536	Approved
0.5652	Remote Similarity	NPD371	Approved

Showing 1 to 5 of 90 entries

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Structure

CID145112 OpenBabel06191715502D 28 29 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 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 -5.1962 3.0000 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 -5.1962 4.0000 0.0000 C 0 0 2 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 -3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 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 -6.0622 4.5000 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 -4.3301 -1.5000 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 -6.0622 -0.5000 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 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 6 0 0 0 6 2 1 6 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 4 1 6 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 6 0 0 0 9 11 1 0 0 0 0 9 20 1 6 0 0 0 10 12 1 0 0 0 0 10 21 1 6 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 15 1 0 0 0 0 12 23 1 1 0 0 0 13 14 1 0 0 0 0 13 24 1 1 0 0 0 14 25 1 6 0 0 0 14 28 1 0 0 0 0 15 26 1 1 0 0 0 15 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575502
ChEMBL	CHEMBL472021
ZINC

Physicochemical Properties

Molecular Weight:	416.15
ALogP:	-4.9019
MLogP:	1.68
XLogP:	-4.525
# Rotatable Bonds:	17
Polar Surface Area:	218.99
# H-Bond Aceptor:	13
# H-Bond Donor:	9
# Rings:	2
# Heavy Atoms:	28

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