NPASS Natural Product

Natural Product: NPC89145

Natural Product ID:	NPC89145
Common Name:	Melibiose
IUPAC Name:	(2R,3R,4S,5S)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
Synonyms:
Molecular Formula:	C12H22O11
Standard InCHIKey:	DLRVVLDZNNYCBX-NAXWWCMCSA-N
Standard InCHI:	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4?,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H](OCC2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)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	Isolation Part	Collection Location	Collection Time	Reference
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota				TM-MC*
NPO8101	Rehmannia glutinosa	Species	Orobanchaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		MIC	=	600000	nM	10.1016/S0960-894X(01)80241-9

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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 NPC89145 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

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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 NPC89145 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

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Structure

CID89145 OpenBabel06191715422D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.8660 -1.5000 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 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 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 -0.0000 1.0000 0.0000 C 0 0 1 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 0.8660 -0.5000 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 13 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 6 0 0 0 6 7 1 0 0 0 0 6 15 1 1 0 0 0 7 9 1 0 0 0 0 7 16 1 6 0 0 0 8 10 1 0 0 0 0 8 17 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 1 0 0 0 10 12 1 0 0 0 0 10 19 1 1 0 0 0 11 20 1 6 0 0 0 11 22 1 0 0 0 0 12 21 1 1 0 0 0 12 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46905267
ChEMBL	CHEMBL1159652
ZINC

Physicochemical Properties

Molecular Weight:	342.12
ALogP:	-4.2603
MLogP:	1.57
XLogP:	-3.234
# Rotatable Bonds:	12
Polar Surface Area:	189.53
# H-Bond Aceptor:	11
# H-Bond Donor:	8
# Rings:	2
# Heavy Atoms:	23

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