Sterol

Details

• Internal ID: 2f60dd44-2a00-4dec-90e6-c5ebfeb04ead
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): C1CC2CCC3C4CCC(CC4CCC3C2C1)O
• SMILES (Isomeric): C1CC2CCC3C4CCC(CC4CCC3C2C1)O
• InChI: InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2
• InChI Key: FPXSXMFOYWRHDX-UHFFFAOYSA-N
• Popularity: 9,114 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O
• Molecular Weight: 248.40 g/mol
• Exact Mass: 248.214015512 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• C00370
• SCHEMBL4544647

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.6147	61.47%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4378	43.78%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9173	91.73%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.9409	94.09%
CYP3A4 substrate	-	0.5713	57.13%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	+	0.3984	39.84%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	+	0.6319	63.19%
CYP2C8 inhibition	-	0.9393	93.93%
CYP inhibitory promiscuity	-	0.9030	90.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5267	52.67%
Eye corrosion	-	0.7383	73.83%
Eye irritation	+	0.8008	80.08%
Skin irritation	+	0.6563	65.63%
Skin corrosion	-	0.5811	58.11%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5809	58.09%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.5726	57.26%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.8551	85.51%
Estrogen receptor binding	-	0.5210	52.10%
Androgen receptor binding	+	0.5527	55.27%
Thyroid receptor binding	+	0.6018	60.18%
Glucocorticoid receptor binding	-	0.5176	51.76%
Aromatase binding	-	0.5862	58.62%
PPAR gamma	-	0.8167	81.67%
Honey bee toxicity	-	0.7925	79.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.5215	52.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.91%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	89.60%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.86%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.26%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.25%	96.61%

Plants that contains it

• Polygala cyparissias

Cross-Links

• PubChem: 1107