7,7,12,16-Tetramethyl-15-(6-methyl-6-propan-2-yloxan-3-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: dfd5551d-a78e-4c4f-a493-1451fb8eb9b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 7,7,12,16-tetramethyl-15-(6-methyl-6-propan-2-yloxan-3-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• InChI: InChI=1S/C31H52O2/c1-20(2)29(7)14-10-21(18-33-29)22-11-13-28(6)24-9-8-23-26(3,4)25(32)12-15-30(23)19-31(24,30)17-16-27(22,28)5/h20-25,32H,8-19H2,1-7H3
• InChI Key: QGUCSIMOQIAADS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.5200	52.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6398	63.98%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.8990	89.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5714	57.14%
P-glycoprotein inhibitior	-	0.6271	62.71%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	+	0.6528	65.28%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6571	65.71%
CYP3A4 inhibition	-	0.8641	86.41%
CYP2C9 inhibition	-	0.6465	64.65%
CYP2C19 inhibition	-	0.7199	71.99%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.7226	72.26%
CYP2C8 inhibition	-	0.7079	70.79%
CYP inhibitory promiscuity	-	0.9283	92.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.7268	72.68%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3603	36.03%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7672	76.72%
skin sensitisation	-	0.7667	76.67%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6134	61.34%
Acute Oral Toxicity (c)	III	0.5572	55.72%
Estrogen receptor binding	+	0.8146	81.46%
Androgen receptor binding	+	0.7675	76.75%
Thyroid receptor binding	+	0.6571	65.71%
Glucocorticoid receptor binding	+	0.7750	77.50%
Aromatase binding	+	0.7186	71.86%
PPAR gamma	+	0.5365	53.65%
Honey bee toxicity	-	0.7270	72.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8450	84.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.82%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.01%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.74%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.90%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.36%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.70%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%

Plants that contains it

• Oxandra xylopioides

Cross-Links

• PubChem: 73307150
• LOTUS: LTS0159387
• wikiData: Q105220640