NPASS Natural Product

Natural Product: NPC58629

Natural Product ID:	NPC58629
Common Name:	Lactose, Anhydrous
IUPAC Name:	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Synonyms:	Lactose; Lactose, anhydrous
Molecular Formula:	C12H22O11
Standard InCHIKey:	GUBGYTABKSRVRQ-DCSYEGIMSA-N
Standard InCHI:	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	TM-MC*
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	TM-MC*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	TM-MC*
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	TM-MC*

Showing 1 to 4 of 4 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	13
Kd	10
MIC	1
Others	14
Potency	1

Activity Type	# Activity
Cell Line	4
Individual Protein	21
Organism	1
Others	13

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1728	Individual Protein	Galectin-1	Homo sapiens	Activity	=	0.8	nM	16403629
NPT1728	Individual Protein	Galectin-1	Homo sapiens	Inhibition	=	54	%	17095217
NPT1728	Individual Protein	Galectin-1	Homo sapiens	IC50	=	800000	nM	18674915
NPT1728	Individual Protein	Galectin-1	Homo sapiens	Activity	=	1		18674915
NPT1728	Individual Protein	Galectin-1	Homo sapiens	Kd	=	420000	nM	19053747
NPT1729	Individual Protein	Galectin-3	Homo sapiens	Activity	=	0.8	nM	16403629
NPT1729	Individual Protein	Galectin-3	Homo sapiens	Inhibition	=	44	%	17095217
NPT1729	Individual Protein	Galectin-3	Homo sapiens	IC50	=	800000	nM	18674915
NPT1729	Individual Protein	Galectin-3	Homo sapiens	Activity	=	1		18674915
NPT1729	Individual Protein	Galectin-3	Homo sapiens	Kd	=	110000	nM	19053747

Showing 1 to 10 of 39 entries

Previous1 2 3 4Next

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 NPC58629 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

Show entries

Search:

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

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC58629 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

Show entries

Search:

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

Previous1 2 3 4 5…18Next

Structure

CID58629 OpenBabel06191715392D 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 -0.8660 0.5000 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 0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -1.7321 -1.0000 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 0.0000 -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 -0.8660 1.5000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 0.0000 -0.0000 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 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 2 1 6 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 6 0 0 0 6 9 1 0 0 0 0 6 16 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 11 1 0 0 0 0 8 18 1 1 0 0 0 9 12 1 0 0 0 0 9 19 1 1 0 0 0 10 23 1 1 0 0 0 11 20 1 6 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	6134
ChEMBL	CHEMBL417016
ZINC

Physicochemical Properties

Molecular Weight:	342.12
ALogP:	-4.2603
MLogP:	1.57
XLogP:	-3.663
# Rotatable Bonds:	12
Polar Surface Area:	189.53
# H-Bond Aceptor:	11
# H-Bond Donor:	8
# Rings:	2
# Heavy Atoms:	23

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs