7,7,12,16-Tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

Details

• Internal ID: 45df6ce6-e91b-4b3d-a601-b82892d65541
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 7,7,12,16-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
• InChI: InChI=1S/C30H52O6/c1-16(12-18(32)24(35)26(4,5)36)22-19(33)14-28(7)20-13-17(31)23-25(2,3)21(34)8-9-30(23)15-29(20,30)11-10-27(22,28)6/h16-24,31-36H,8-15H2,1-7H3
• InChI Key: TXTHDULUXAJMIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₆
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.37638937 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	-	0.7439	74.39%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4971	49.71%
OATP2B1 inhibitior	-	0.5766	57.66%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.5991	59.91%
P-glycoprotein substrate	-	0.5262	52.62%
CYP3A4 substrate	+	0.6623	66.23%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.7274	72.74%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.7173	71.73%
CYP2C19 inhibition	-	0.7116	71.16%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7475	74.75%
CYP2C8 inhibition	-	0.6558	65.58%
CYP inhibitory promiscuity	-	0.9317	93.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7150	71.50%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9260	92.60%
Skin irritation	+	0.4913	49.13%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3627	36.27%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6572	65.72%
skin sensitisation	-	0.7663	76.63%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8518	85.18%
Acute Oral Toxicity (c)	III	0.4070	40.70%
Estrogen receptor binding	+	0.6783	67.83%
Androgen receptor binding	+	0.7596	75.96%
Thyroid receptor binding	+	0.6005	60.05%
Glucocorticoid receptor binding	+	0.6790	67.90%
Aromatase binding	+	0.6791	67.91%
PPAR gamma	+	0.5588	55.88%
Honey bee toxicity	-	0.7180	71.80%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9611	96.11%

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	99.63%	97.25%
CHEMBL3837	P07711	Cathepsin L	97.84%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.82%	95.58%
CHEMBL284	P27487	Dipeptidyl peptidase IV	96.75%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.25%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	91.75%	97.79%
CHEMBL206	P03372	Estrogen receptor alpha	91.72%	97.64%
CHEMBL204	P00734	Thrombin	91.29%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	90.09%	90.17%
CHEMBL238	Q01959	Dopamine transporter	89.62%	95.88%
CHEMBL268	P43235	Cathepsin K	89.46%	96.85%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.31%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.18%	90.24%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.15%	85.31%
CHEMBL240	Q12809	HERG	87.76%	89.76%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.44%	92.86%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.43%	95.27%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.81%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.70%	82.69%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.66%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.46%	98.05%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	86.33%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.70%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.67%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.57%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.62%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.39%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.37%	98.10%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.16%	90.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.90%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	82.34%	95.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.25%	99.17%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.22%	92.50%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.18%	95.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.71%	96.95%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.29%	93.85%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.45%	92.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.37%	99.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.26%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.21%	89.00%

Plants that contains it

• Astragalus orbiculatus

Cross-Links

• PubChem: 163048895
• LOTUS: LTS0104940
• wikiData: Q105266991