10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol

Details

• Internal ID: 7f6b8312-6c47-4c1a-a09c-802c71dfbef5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
• SMILES (Canonical): CC12CCC(CC1CCC3C2CCC4(C3CC(C4O)O)C)O
• SMILES (Isomeric): CC12CCC(CC1CCC3C2CCC4(C3CC(C4O)O)C)O
• InChI: InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3
• InChI Key: CXGDRQWRJUSSAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6277	62.77%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8586	85.86%
OATP1B3 inhibitior	+	0.9741	97.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7457	74.57%
P-glycoprotein inhibitior	-	0.8710	87.10%
P-glycoprotein substrate	-	0.6259	62.59%
CYP3A4 substrate	+	0.6685	66.85%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.7031	70.31%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.9076	90.76%
CYP2C19 inhibition	-	0.8460	84.60%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.6941	69.41%
CYP2C8 inhibition	-	0.8619	86.19%
CYP inhibitory promiscuity	-	0.9604	96.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8419	84.19%
Skin irritation	+	0.5824	58.24%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.8191	81.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6476	64.76%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5007	50.07%
skin sensitisation	-	0.7137	71.37%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7882	78.82%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.8728	87.28%
Androgen receptor binding	+	0.7753	77.53%
Thyroid receptor binding	+	0.7109	71.09%
Glucocorticoid receptor binding	+	0.8050	80.50%
Aromatase binding	+	0.7765	77.65%
PPAR gamma	-	0.7665	76.65%
Honey bee toxicity	-	0.8413	84.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9432	94.32%

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	94.64%	96.09%
CHEMBL1871	P10275	Androgen Receptor	90.04%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.04%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.24%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.91%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.77%	95.93%
CHEMBL238	Q01959	Dopamine transporter	84.53%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.37%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.20%	95.58%
CHEMBL233	P35372	Mu opioid receptor	80.46%	97.93%

Plants that contains it

• Isocoma pluriflora

Cross-Links

• PubChem: 611925
• LOTUS: LTS0036755
• wikiData: Q104971850