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

Details

• Internal ID: 6ab6c75d-22a7-42b8-a84a-1a5ec1d1d6ed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: 7,7,12,16-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C
• InChI: InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-17-28(7)15-16-31-19-30(31)14-13-26(32)27(5,6)24(30)11-12-25(31)29(28,8)18-23/h20,22-26,32H,3,9-19H2,1-2,4-8H3
• InChI Key: KHFAAQBEUXOQJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.401816278 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.41
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5627	56.27%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5504	55.04%
OATP2B1 inhibitior	-	0.7127	71.27%
OATP1B1 inhibitior	+	0.8754	87.54%
OATP1B3 inhibitior	+	0.8339	83.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6048	60.48%
P-glycoprotein inhibitior	-	0.6203	62.03%
P-glycoprotein substrate	-	0.6895	68.95%
CYP3A4 substrate	+	0.6436	64.36%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8015	80.15%
CYP2C9 inhibition	-	0.7064	70.64%
CYP2C19 inhibition	-	0.7285	72.85%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8045	80.45%
CYP2C8 inhibition	-	0.6589	65.89%
CYP inhibitory promiscuity	-	0.6252	62.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8672	86.72%
Skin irritation	+	0.5384	53.84%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.7937	79.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4679	46.79%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6968	69.68%
skin sensitisation	+	0.5312	53.12%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7843	78.43%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	+	0.8025	80.25%
Androgen receptor binding	+	0.6839	68.39%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.7706	77.06%
Aromatase binding	+	0.6971	69.71%
PPAR gamma	+	0.5447	54.47%
Honey bee toxicity	-	0.7382	73.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	98.82%	97.25%
CHEMBL240	Q12809	HERG	97.49%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.70%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.05%	96.77%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.59%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.10%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.83%	99.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.80%	95.58%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	85.39%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	84.91%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL3837	P07711	Cathepsin L	84.55%	96.61%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.17%	90.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.54%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.35%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.18%	91.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.39%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.35%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.69%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.65%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.95%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	80.43%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.36%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 162997110
• LOTUS: LTS0227817
• wikiData: Q105141108