15-(1-Hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

Details

• Internal ID: 9c10468e-8295-48fd-8193-03ced4d81da8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(1-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
• SMILES (Canonical): CC(=CCCC(CO)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O)C
• SMILES (Isomeric): CC(=CCCC(CO)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O)C
• InChI: InChI=1S/C30H50O3/c1-19(2)8-7-9-20(17-31)25-21(32)16-28(6)23-11-10-22-26(3,4)24(33)12-13-29(22)18-30(23,29)15-14-27(25,28)5/h8,20-25,31-33H,7,9-18H2,1-6H3
• InChI Key: BKYOCDCFRHAORC-UHFFFAOYSA-N
• Popularity: 0 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: 7.00
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	-	0.5606	56.06%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5657	56.57%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5676	56.76%
BSEP inhibitior	+	0.8560	85.60%
P-glycoprotein inhibitior	-	0.6472	64.72%
P-glycoprotein substrate	-	0.6590	65.90%
CYP3A4 substrate	+	0.6296	62.96%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.7734	77.34%
CYP2C9 inhibition	-	0.7229	72.29%
CYP2C19 inhibition	-	0.8961	89.61%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.8771	87.71%
CYP2C8 inhibition	-	0.7759	77.59%
CYP inhibitory promiscuity	-	0.6421	64.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6626	66.26%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.7079	70.79%
Human Ether-a-go-go-Related Gene inhibition	+	0.7656	76.56%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6799	67.99%
skin sensitisation	-	0.7051	70.51%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6424	64.24%
Acute Oral Toxicity (c)	III	0.6548	65.48%
Estrogen receptor binding	+	0.8452	84.52%
Androgen receptor binding	+	0.7669	76.69%
Thyroid receptor binding	+	0.6365	63.65%
Glucocorticoid receptor binding	+	0.7419	74.19%
Aromatase binding	+	0.7800	78.00%
PPAR gamma	+	0.5910	59.10%
Honey bee toxicity	-	0.7783	77.83%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9794	97.94%

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	95.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.79%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL233	P35372	Mu opioid receptor	89.49%	97.93%
CHEMBL236	P41143	Delta opioid receptor	89.20%	99.35%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.08%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.40%	92.86%
CHEMBL3837	P07711	Cathepsin L	88.29%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	87.40%	95.93%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	87.21%	95.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.70%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.54%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.77%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL206	P03372	Estrogen receptor alpha	83.82%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.57%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.97%	96.38%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.51%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.00%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.84%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.74%	94.62%
CHEMBL204	P00734	Thrombin	81.47%	96.01%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.77%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.69%	96.90%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.56%	95.58%
CHEMBL1914	P06276	Butyrylcholinesterase	80.54%	95.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.48%	94.78%

Plants that contains it

• Piptostigma fugax

Cross-Links

• PubChem: 77579595
• LOTUS: LTS0144700
• wikiData: Q104937836