7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

Details

• Internal ID: 9dd7ec42-0b92-4ec2-bf92-59f551bf271a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
• SMILES (Canonical): CC(CCC=C(C)C)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O
• SMILES (Isomeric): CC(CCC=C(C)C)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O
• InChI: InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)25-21(31)17-28(7)23-12-11-22-26(4,5)24(32)13-14-29(22)18-30(23,29)16-15-27(25,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3
• InChI Key: JEZJYVIOXKMBBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.5155	51.55%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4916	49.16%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8471	84.71%
P-glycoprotein inhibitior	-	0.6330	63.30%
P-glycoprotein substrate	-	0.7503	75.03%
CYP3A4 substrate	+	0.6146	61.46%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8100	81.00%
CYP2C9 inhibition	-	0.8028	80.28%
CYP2C19 inhibition	-	0.7632	76.32%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.7706	77.06%
CYP2C8 inhibition	-	0.8241	82.41%
CYP inhibitory promiscuity	-	0.5211	52.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6120	61.20%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9425	94.25%
Skin irritation	-	0.5157	51.57%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.8115	81.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.6754	67.54%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7111	71.11%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7704	77.04%
Acute Oral Toxicity (c)	III	0.5624	56.24%
Estrogen receptor binding	+	0.8371	83.71%
Androgen receptor binding	+	0.7626	76.26%
Thyroid receptor binding	+	0.6519	65.19%
Glucocorticoid receptor binding	+	0.7822	78.22%
Aromatase binding	+	0.7723	77.23%
PPAR gamma	+	0.6330	63.30%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	97.08%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.34%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.07%	94.45%
CHEMBL3837	P07711	Cathepsin L	93.73%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	93.73%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.39%	95.69%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.94%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.82%	100.00%
CHEMBL236	P41143	Delta opioid receptor	87.37%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.86%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.58%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.45%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL325	Q13547	Histone deacetylase 1	84.72%	95.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.65%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	84.52%	95.00%
CHEMBL237	P41145	Kappa opioid receptor	84.30%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.13%	96.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.52%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.38%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.98%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.84%	99.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.80%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.36%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.13%	92.86%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.98%	85.30%
CHEMBL206	P03372	Estrogen receptor alpha	80.28%	97.64%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.22%	94.78%

Plants that contains it

• Balsamorhiza sagittata

Cross-Links

• PubChem: 162989377
• LOTUS: LTS0016878
• wikiData: Q105126516