(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14,18-triol

Details

• Internal ID: dbdbb51d-2342-430b-bd19-87c1388e06c6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14,18-triol
• InChI: InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)25-20(31)15-27(6)22-12-11-21-26(4,5)23(32)13-14-29(21)17-30(22,29)24(33)16-28(25,27)7/h9,19-25,31-33H,8,10-17H2,1-7H3/t19-,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1
• InChI Key: NTFXEBAYUMGMFA-YQPMZRITSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.5455	54.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5676	56.76%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7452	74.52%
P-glycoprotein inhibitior	-	0.6240	62.40%
P-glycoprotein substrate	-	0.7002	70.02%
CYP3A4 substrate	+	0.6373	63.73%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.7675	76.75%
CYP2C9 inhibition	-	0.7853	78.53%
CYP2C19 inhibition	-	0.8277	82.77%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.8668	86.68%
CYP2C8 inhibition	-	0.7921	79.21%
CYP inhibitory promiscuity	-	0.5744	57.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9380	93.80%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.8515	85.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.6945	69.45%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7736	77.36%
skin sensitisation	-	0.5435	54.35%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7618	76.18%
Acute Oral Toxicity (c)	III	0.4101	41.01%
Estrogen receptor binding	+	0.7789	77.89%
Androgen receptor binding	+	0.7654	76.54%
Thyroid receptor binding	+	0.6442	64.42%
Glucocorticoid receptor binding	+	0.7588	75.88%
Aromatase binding	+	0.7590	75.90%
PPAR gamma	+	0.5939	59.39%
Honey bee toxicity	-	0.7815	78.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	97.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL3837	P07711	Cathepsin L	94.78%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.24%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.61%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.21%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.34%	94.75%
CHEMBL236	P41143	Delta opioid receptor	89.83%	99.35%
CHEMBL226	P30542	Adenosine A1 receptor	89.46%	95.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.28%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.77%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.63%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.42%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.10%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.75%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.32%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.84%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.32%	98.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.05%	93.00%
CHEMBL238	Q01959	Dopamine transporter	82.00%	95.88%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.59%	85.30%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.04%	96.03%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.92%	94.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.42%	90.08%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.31%	99.00%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 101630441
• LOTUS: LTS0039681
• wikiData: Q105185426