15-(2-Hydroxy-5,6-dimethylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-6-ol

Details

• Internal ID: 561ebf67-a694-4c30-954d-8d59fc947988
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(2-hydroxy-5,6-dimethylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-6-ol
• InChI: InChI=1S/C31H52O2/c1-20(2)21(3)11-15-29(8,33)23-12-14-27(6)24-10-9-22-26(4,5)25(32)13-16-30(22)19-31(24,30)18-17-28(23,27)7/h10,20-23,25,32-33H,9,11-19H2,1-8H3
• InChI Key: ADAXNLYFMSSRDG-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): 40.50 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6090	60.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5456	54.56%
OATP2B1 inhibitior	-	0.7213	72.13%
OATP1B1 inhibitior	+	0.8828	88.28%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6931	69.31%
P-glycoprotein inhibitior	-	0.6658	66.58%
P-glycoprotein substrate	-	0.5709	57.09%
CYP3A4 substrate	+	0.6432	64.32%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.7285	72.85%
CYP3A4 inhibition	-	0.8689	86.89%
CYP2C9 inhibition	-	0.8169	81.69%
CYP2C19 inhibition	-	0.7485	74.85%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.7873	78.73%
CYP2C8 inhibition	+	0.4775	47.75%
CYP inhibitory promiscuity	-	0.5205	52.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.5160	51.60%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6557	65.57%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6412	64.12%
skin sensitisation	-	0.5519	55.19%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8168	81.68%
Acute Oral Toxicity (c)	III	0.6635	66.35%
Estrogen receptor binding	+	0.7448	74.48%
Androgen receptor binding	+	0.7462	74.62%
Thyroid receptor binding	+	0.6724	67.24%
Glucocorticoid receptor binding	+	0.7105	71.05%
Aromatase binding	+	0.6316	63.16%
PPAR gamma	+	0.6133	61.33%
Honey bee toxicity	-	0.7998	79.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	98.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.06%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.96%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.64%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.50%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.84%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.65%	93.99%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 14527182
• LOTUS: LTS0260216
• wikiData: Q104909442