CID 139588219

Details

• Internal ID: 049e36b2-3360-4626-b8e9-2feb6a36f714
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: 2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
• InChI: InChI=1S/C23H36O4/c1-14-7-8-18-22(5,16(14)13-20(25)26)11-9-17-21(3,4)19(27-15(2)24)10-12-23(17,18)6/h16-19H,1,7-13H2,2-6H3,(H,25,26)
• InChI Key: OYRYQNANNSGCDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5483	54.83%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8123	81.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7839	78.39%
OATP1B3 inhibitior	+	0.7892	78.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6772	67.72%
P-glycoprotein inhibitior	-	0.4633	46.33%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	+	0.6466	64.66%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	+	0.5264	52.64%
CYP2C9 inhibition	-	0.8762	87.62%
CYP2C19 inhibition	-	0.9031	90.31%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.9300	93.00%
CYP2C8 inhibition	-	0.6703	67.03%
CYP inhibitory promiscuity	-	0.9343	93.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.7234	72.34%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.8199	81.99%
Skin irritation	+	0.5909	59.09%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3905	39.05%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.7976	79.76%
skin sensitisation	-	0.5398	53.98%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.7406	74.06%
Estrogen receptor binding	+	0.7617	76.17%
Androgen receptor binding	+	0.6215	62.15%
Thyroid receptor binding	+	0.6793	67.93%
Glucocorticoid receptor binding	+	0.8343	83.43%
Aromatase binding	+	0.8063	80.63%
PPAR gamma	+	0.6388	63.88%
Honey bee toxicity	-	0.8457	84.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL5028	O14672	ADAM10	85.65%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.17%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.06%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.15%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588219
• LOTUS: LTS0231899
• wikiData: Q104194037