NPASS Natural Product

Natural Product: NPC168027

Natural Product ID:	NPC168027
Common Name:	Corticosterone
IUPAC Name:	(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Synonyms:	11-b,21-Dihydroxypregn-3,20-dione; 17-Deoxycortisol; Corticosteron; Preg-4-ene-3,20-dione,11-b,21-dihydroxy-
Molecular Formula:	C21H30O4
Standard InCHIKey:	OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
Canonical SMILES:	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
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	blood serum	PMID[25518943]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[11448093]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]

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Biological Activity

Activity Type	# Activity
IC50	13
Kd	1
Ki	13
Others	9
Potency	102

Activity Type	# Activity
Cell Line	3
Individual Protein	80
Organism	9
Others	46

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		130	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		23710.1	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		6513.1	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		410.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		30637.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		34376.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		3070	nM	PubChem BioAssay data set

Showing 1 to 10 of 128 entries

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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 NPC168027 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	124
0.1-0.2	777
0.2-0.3	3130
0.3-0.4	7173
0.4-0.5	8895
0.5-0.6	4356
0.6-0.7	3688
0.7-0.8	2258
0.8-0.85	364
0.85-0.9	100
0.9-0.95	21
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8384	Intermediate Similarity	NPC319077
0.8384	Intermediate Similarity	NPC257353
0.8384	Intermediate Similarity	NPC97202
0.8384	Intermediate Similarity	NPC260268
0.8384	Intermediate Similarity	NPC152695

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 NPC168027 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	137
0.1-0.2	1230
0.2-0.3	3789
0.3-0.4	2663
0.4-0.5	813
0.5-0.6	186
0.6-0.7	129
0.7-0.8	113
0.8-0.85	48
0.85-0.9	34
0.9-0.95	14
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7159	Intermediate Similarity	NPD5276	Approved
0.7174	Intermediate Similarity	NPD7645	Phase 2
0.7191	Intermediate Similarity	NPD4058	Approved
0.7191	Intermediate Similarity	NPD5733	Approved
0.7191	Intermediate Similarity	NPD4687	Approved

Showing 1 to 5 of 200 entries

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Structure

CID168027 OpenBabel06191715542D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5207 0.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3613 1.9387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8406 1.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3619 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.4848 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 -2.5210 1.4539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2394 4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -1.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 3.5559 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 16 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 13 23 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 6 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 24 1 6 0 0 0 18 25 2 0 0 0 0 19 20 1 6 0 0 0 20 1 1 6 0 0 0 21 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5753
ChEMBL	CHEMBL110739
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	-0.5211
MLogP:	3.33
XLogP:	1.704
# Rotatable Bonds:	6
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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