15-(6-Hydroxy-6-methylhept-3-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: 90992be0-bee1-4502-b129-d7bb3eef077e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(6-hydroxy-6-methylhept-3-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(C=CCC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(C=CCC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8-9,20-24,31-32H,10-19H2,1-7H3
• InChI Key: MAAZYVBWMZJVAO-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: 8.00
• 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	+	0.9966	99.66%
Caco-2	+	0.4932	49.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5125	51.25%
OATP2B1 inhibitior	-	0.7203	72.03%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8124	81.24%
P-glycoprotein inhibitior	-	0.6152	61.52%
P-glycoprotein substrate	-	0.7292	72.92%
CYP3A4 substrate	+	0.6335	63.35%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.7458	74.58%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.8033	80.33%
CYP2C19 inhibition	-	0.6969	69.69%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.5851	58.51%
CYP2C8 inhibition	-	0.6812	68.12%
CYP inhibitory promiscuity	-	0.6633	66.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9378	93.78%
Skin irritation	-	0.5178	51.78%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.7528	75.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7891	78.91%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.4887	48.87%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7554	75.54%
Acute Oral Toxicity (c)	III	0.6549	65.49%
Estrogen receptor binding	+	0.8940	89.40%
Androgen receptor binding	+	0.7038	70.38%
Thyroid receptor binding	+	0.7008	70.08%
Glucocorticoid receptor binding	+	0.7800	78.00%
Aromatase binding	+	0.7082	70.82%
PPAR gamma	+	0.6172	61.72%
Honey bee toxicity	-	0.7678	76.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9817	98.17%

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	99.58%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.01%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.74%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.65%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.56%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.54%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.49%	89.34%
CHEMBL204	P00734	Thrombin	88.73%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.60%	95.58%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.22%	96.77%
CHEMBL206	P03372	Estrogen receptor alpha	85.67%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.29%	82.69%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.09%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.09%	92.86%
CHEMBL1977	P11473	Vitamin D receptor	85.00%	99.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.41%	91.03%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.02%	95.69%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.93%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.22%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.03%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.49%	95.89%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	82.26%	88.33%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	82.07%	99.17%
CHEMBL236	P41143	Delta opioid receptor	81.85%	99.35%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.93%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	80.88%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.70%	82.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.25%	97.47%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.08%	90.24%

Plants that contains it

• Euphorbia aleppica

Cross-Links

• PubChem: 85060633
• LOTUS: LTS0176378
• wikiData: Q105160257