1-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Details

• Internal ID: eb553f7d-745d-453a-ae07-6e5782cd711d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 1-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
• SMILES (Isomeric): CC(=O)C1=CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
• InChI: InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h9-10,18-20,26H,7-8,11-14H2,1-6H3
• InChI Key: PANPYWWTEIDYNX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₂
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.271530387 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7660	76.60%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7667	76.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	+	0.8639	86.39%
P-glycoprotein inhibitior	-	0.6517	65.17%
P-glycoprotein substrate	-	0.8675	86.75%
CYP3A4 substrate	+	0.6160	61.60%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.9092	90.92%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.6684	66.84%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.7108	71.08%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4935	49.35%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9269	92.69%
Skin irritation	+	0.6905	69.05%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7127	71.27%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	+	0.5166	51.66%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.8213	82.13%
Estrogen receptor binding	+	0.7696	76.96%
Androgen receptor binding	+	0.6485	64.85%
Thyroid receptor binding	+	0.8126	81.26%
Glucocorticoid receptor binding	+	0.8079	80.79%
Aromatase binding	+	0.7956	79.56%
PPAR gamma	+	0.5555	55.55%
Honey bee toxicity	-	0.8209	82.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9890	98.90%

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	96.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.52%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.45%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14828302
• LOTUS: LTS0013345
• wikiData: Q105204643