Desoxycortone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4351ed35-20fc-44e0-90cc-5cfa9a26be51
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 21-hydroxysteroids
IUPAC Name	(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
SMILES (Isomeric)	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
InChI	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChI Key	ZESRJSPZRDMNHY-YFWFAHHUSA-N
Popularity	9,457 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₃₀O₃
Molecular Weight	330.50 g/mol
Exact Mass	330.21949481 g/mol
Topological Polar Surface Area (TPSA)	54.40 Å²
XlogP	2.90
Atomic LogP (AlogP)	3.70
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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desoxycorticosterone

11-Deoxycorticosterone

Deoxycorticosterone

21-Hydroxyprogesterone

Cortexone

64-85-7

Deoxycortone

11-Desoxycorticosterone

Reichstein's substance Q

4-Pregnen-21-ol-3,20-dione

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8394	83.94%
Blood Brain Barrier	+	0.5168	51.68%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8619	86.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.9764	97.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.7045	70.45%
BSEP inhibitior	+	0.9071	90.71%
P-glycoprotein inhibitior	+	0.6485	64.85%
P-glycoprotein substrate	-	0.8418	84.18%
CYP3A4 substrate	+	0.7885	78.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.9123	91.23%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.8070	80.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6032	60.32%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9736	97.36%
Skin irritation	+	0.5816	58.16%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.8948	89.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5125	51.25%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.9778	97.78%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8997	89.97%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	+	0.9066	90.66%
Androgen receptor binding	+	0.8957	89.57%
Thyroid receptor binding	+	0.8141	81.41%
Glucocorticoid receptor binding	+	0.9265	92.65%
Aromatase binding	+	0.8434	84.34%
PPAR gamma	-	0.7991	79.91%
Honey bee toxicity	-	0.8906	89.06%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9843	98.43%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293232	Q16637	Survival motor neuron protein	25.1 nM	Potency	via Super-PRED
CHEMBL3305	P04278	Testis-specific androgen-binding protein	41.69 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	97.53%	100.00%
CHEMBL1871	P10275	Androgen Receptor	93.82%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	85.31%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.77%	93.04%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.53%	94.78%
CHEMBL340	P08684	Cytochrome P450 3A4	82.09%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alstonia congensis

Alstonia scholaris

Amsonia tomentosa

Aspidosperma quebracho-blanco

Tabernaemontana ciliata