NPASS Natural Product

Natural Product: NPC474078

Natural Product ID:	NPC474078
Common Name:	(R)-Oct-1-En-3-Yl O-Alpha-L-Arabinopyranosyl-(1->6)-Alpha-D-Glucopyranoside
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C19H34O10
Standard InCHIKey:	VXNMHZVTDWLWRX-YQCIQBACSA-N
Standard InCHI:	InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1
Canonical SMILES:	CCCCC[C@@H](O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C=C
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
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	Rhizomes			PMID[12762799]

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	61.6	%	7853008
NPT2	Others	Unspecified	Activity	=	20.7	%	10.6019/CHEMBL1201861
NPT2	Others	Unspecified	Activity	=	23.8	%	10.6019/CHEMBL1201861

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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 NPC474078 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	76
0.1-0.2	1928
0.2-0.3	6032
0.3-0.4	12042
0.4-0.5	6869
0.5-0.6	3104
0.6-0.7	715
0.7-0.8	112
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6818	Remote Similarity	NPC93190
0.6818	Remote Similarity	NPC22918
0.6824	Remote Similarity	NPC220167
0.6824	Remote Similarity	NPC136699
0.6829	Remote Similarity	NPC321728

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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 NPC474078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	105
0.1-0.2	2930
0.2-0.3	4056
0.3-0.4	1533
0.4-0.5	365
0.5-0.6	136
0.6-0.7	23
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5603	Remote Similarity	NPD8448	Approved
0.5625	Remote Similarity	NPD7983	Approved
0.5652	Remote Similarity	NPD8451	Approved
0.5672	Remote Similarity	NPD9006	Approved
0.5673	Remote Similarity	NPD6412	Phase 2

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Structure

NPC474078 OpenBabel07101718312D 29 30 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 4.3301 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 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 1 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 3.4641 3.0000 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 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 2.5981 1.5000 0.0000 C 0 0 1 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 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 4 1 6 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 1 0 0 0 12 9 1 1 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 1 0 0 0 14 15 1 0 0 0 0 14 22 1 6 0 0 0 15 17 1 0 0 0 0 15 23 1 1 0 0 0 16 18 1 0 0 0 0 16 24 1 6 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 18 27 1 1 0 0 0 19 28 1 6 0 0 0 19 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566793
ChEMBL	CHEMBL460125
ZINC

Physicochemical Properties

Molecular Weight:	422.22
ALogP:	-3.887
MLogP:	2.45
XLogP:	0.305
# Rotatable Bonds:	17
Polar Surface Area:	158.3
# H-Bond Aceptor:	10
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	29

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