NPASS Natural Product

Natural Product: NPC319570

Natural Product ID:	NPC319570
Common Name:	Testosterone-17-Glucuronide
IUPAC Name:	(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms:
Molecular Formula:	C25H36O8
Standard InCHIKey:	NIKZPECGCSUSBV-HMAFJQTKSA-N
Standard InCHI:	InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=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	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[18501914]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	semen	PMID[133773]

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Biological Activity

Activity Type	# Activity
Ki	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
NPT752	Individual Protein	Solute carrier organic anion transporter family member 1A1	Rattus norvegicus	Ki	=	3800	nM	8779894

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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 NPC319570 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	178
0.1-0.2	967
0.2-0.3	3161
0.3-0.4	5803
0.4-0.5	8444
0.5-0.6	5567
0.6-0.7	4063
0.7-0.8	2155
0.8-0.85	451
0.85-0.9	94
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8306	Intermediate Similarity	NPC469755
0.8306	Intermediate Similarity	NPC6108
0.8319	Intermediate Similarity	NPC473920
0.8319	Intermediate Similarity	NPC192791
0.832	Intermediate Similarity	NPC473805

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 NPC319570 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	1535
0.2-0.3	3785
0.3-0.4	2351
0.4-0.5	713
0.5-0.6	301
0.6-0.7	156
0.7-0.8	107
0.8-0.85	24
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6638	Remote Similarity	NPD6698	Approved
0.6638	Remote Similarity	NPD46	Approved
0.6667	Remote Similarity	NPD5169	Approved
0.6667	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3667	Approved

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Structure

CID319570 OpenBabel06191716142D 33 37 0 0 1 0 0 0 0 0999 V2000 1.6632 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8467 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6940 0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2543 2.0609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6006 2.7873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9520 1.1315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6446 2.5844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9909 3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 0.9286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5412 1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1130 2.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 2.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 3.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 4.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 26 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 6 0 0 0 16 24 1 6 0 0 0 17 25 1 6 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 1 0 0 0 19 21 1 0 0 0 0 19 28 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 6 0 0 0 21 22 1 1 0 0 0 21 33 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 1 0 0 0 23 33 1 0 0 0 0 24 1 1 6 0 0 0 25 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	108192
ChEMBL	CHEMBL2074651
ZINC

Physicochemical Properties

Molecular Weight:	464.24
ALogP:	-1.3832
MLogP:	3.33
XLogP:	2.684
# Rotatable Bonds:	9
Polar Surface Area:	133.52
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	33

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