7,7,12,16-Tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: f4f90233-55e6-441a-bdba-e1a12eeee8b0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: 7,7,12,16-tetramethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(CCC=C(C)C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C
• InChI: InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-17-27(6)15-16-30-19-29(30)14-13-25(31)26(4,5)23(29)11-12-24(30)28(27,7)18-22/h9,21-25,31H,8,10-19H2,1-7H3
• InChI Key: KZQNGHPXFBVQJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5699	56.99%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4961	49.61%
OATP2B1 inhibitior	-	0.7227	72.27%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7795	77.95%
P-glycoprotein inhibitior	-	0.6090	60.90%
P-glycoprotein substrate	-	0.7491	74.91%
CYP3A4 substrate	+	0.6238	62.38%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8212	82.12%
CYP2C9 inhibition	-	0.6930	69.30%
CYP2C19 inhibition	-	0.7343	73.43%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.7988	79.88%
CYP2C8 inhibition	-	0.8046	80.46%
CYP inhibitory promiscuity	-	0.5880	58.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6198	61.98%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9184	91.84%
Skin irritation	+	0.5695	56.95%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8252	82.52%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6809	68.09%
skin sensitisation	+	0.5578	55.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7354	73.54%
Acute Oral Toxicity (c)	III	0.7683	76.83%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.6816	68.16%
Thyroid receptor binding	+	0.6955	69.55%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	+	0.7679	76.79%
PPAR gamma	+	0.6130	61.30%
Honey bee toxicity	-	0.8082	80.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.68%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.95%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	90.51%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.47%	96.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.91%	99.18%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.79%	94.75%
CHEMBL236	P41143	Delta opioid receptor	86.19%	99.35%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.87%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.19%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	83.88%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	83.80%	90.17%
CHEMBL3837	P07711	Cathepsin L	83.65%	96.61%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.56%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.04%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.90%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.33%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.14%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.93%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.83%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.49%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.05%	93.00%

Plants that contains it

• Casearia ilicifolia
• Digitalis lanata

Cross-Links

• PubChem: 162885255
• LOTUS: LTS0023304
• wikiData: Q105148399