NPASS Natural Product

Natural Product: NPC89310

Natural Product ID:	NPC89310
Common Name:	5Beta-Androstane-3A,11Beta-Diol-17-One
IUPAC Name:	(3R,5S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Synonyms:
Molecular Formula:	C19H30O3
Standard InCHIKey:	PIXFHVWJOVNKQK-PTXZMSDUSA-N
Standard InCHI:	InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1
Canonical SMILES:	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[11085621]

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	51	total picomoles	10836148
NPT701	Individual Protein	UDP-glucuronosyltransferase 2B4	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT704	Individual Protein	UDP-glucuronosyltransferase 2B15	Homo sapiens	Activity	=	0	pm/min/mg	10836148

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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 NPC89310 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	165
0.1-0.2	1663
0.2-0.3	6832
0.3-0.4	10937
0.4-0.5	4246
0.5-0.6	3876
0.6-0.7	2288
0.7-0.8	742
0.8-0.85	83
0.85-0.9	29
0.9-0.95	23
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7792	Intermediate Similarity	NPC474404
0.7805	Intermediate Similarity	NPC472272
0.7805	Intermediate Similarity	NPC2783
0.7805	Intermediate Similarity	NPC12774
0.7805	Intermediate Similarity	NPC302111

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 NPC89310 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	2879
0.2-0.3	3984
0.3-0.4	1359
0.4-0.5	286
0.5-0.6	219
0.6-0.7	144
0.7-0.8	23
0.8-0.85	3
0.85-0.9	14
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5926	Remote Similarity	NPD6868	Approved
0.5938	Remote Similarity	NPD6001	Approved
0.5952	Remote Similarity	NPD6924	Approved
0.5952	Remote Similarity	NPD6926	Approved
0.5962	Remote Similarity	NPD8132	Clinical (unspecified phase)

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Structure

CID89310 OpenBabel06191715422D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6705 -0.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6714 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5073 0.4818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8361 1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3434 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 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 -2.5075 1.4461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5368 -1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 2.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 6 0 0 0 12 20 1 1 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 6 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 6 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10286365
ChEMBL	CHEMBL1908033
ZINC

Physicochemical Properties

Molecular Weight:	306.22
ALogP:	-0.5276
MLogP:	3.22
XLogP:	2.426
# Rotatable Bonds:	4
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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