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

Details

• Internal ID: 47437c97-5607-4230-91d5-fff81a1abfb7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(CCC=C(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(CCC=C(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3
• InChI Key: KHRXLABAHCIXIJ-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: 8.50
• Atomic LogP (AlogP): 7.14
• 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	+	0.9961	99.61%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4803	48.03%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	+	0.8550	85.50%
P-glycoprotein inhibitior	-	0.6013	60.13%
P-glycoprotein substrate	-	0.6577	65.77%
CYP3A4 substrate	+	0.6466	64.66%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.8464	84.64%
CYP2C9 inhibition	-	0.7608	76.08%
CYP2C19 inhibition	-	0.8676	86.76%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.8221	82.21%
CYP2C8 inhibition	-	0.7618	76.18%
CYP inhibitory promiscuity	-	0.6028	60.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6418	64.18%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9467	94.67%
Skin irritation	-	0.6316	63.16%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.7965	79.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.7983	79.83%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7362	73.62%
skin sensitisation	-	0.6568	65.68%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7535	75.35%
Acute Oral Toxicity (c)	III	0.7293	72.93%
Estrogen receptor binding	+	0.8192	81.92%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.6608	66.08%
Glucocorticoid receptor binding	+	0.8259	82.59%
Aromatase binding	+	0.8073	80.73%
PPAR gamma	+	0.6747	67.47%
Honey bee toxicity	-	0.7747	77.47%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9704	97.04%

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	94.59%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.67%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.46%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL233	P35372	Mu opioid receptor	89.32%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.97%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	87.12%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.17%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	85.71%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.34%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.99%	92.86%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.27%	96.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.07%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.83%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.51%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.00%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.40%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.30%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.86%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	81.68%	97.79%
CHEMBL2514	O95665	Neurotensin receptor 2	81.53%	100.00%
CHEMBL3837	P07711	Cathepsin L	81.36%	96.61%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.87%	94.78%
CHEMBL268	P43235	Cathepsin K	80.40%	96.85%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 162993773
• LOTUS: LTS0012760
• wikiData: Q105141305