6-[6-Hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one

Details

• Internal ID: 2c9ecef8-01a7-42c4-b457-31ad10903006
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 6-[6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
• SMILES (Canonical): CC(C)C(=O)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C
• SMILES (Isomeric): CC(C)C(=O)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C
• InChI: InChI=1S/C30H50O3/c1-19(2)22(32)8-7-20(3)21-11-13-28(6)24-10-9-23-26(4,18-31)25(33)12-14-29(23)17-30(24,29)16-15-27(21,28)5/h19-21,23-25,31,33H,7-18H2,1-6H3
• InChI Key: VNPGYRICAQPFFC-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): 57.50 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.5795	57.95%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6305	63.05%
OATP2B1 inhibitior	-	0.5654	56.54%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5464	54.64%
BSEP inhibitior	+	0.8799	87.99%
P-glycoprotein inhibitior	-	0.5751	57.51%
P-glycoprotein substrate	-	0.6607	66.07%
CYP3A4 substrate	+	0.6467	64.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7673	76.73%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	+	0.5617	56.17%
CYP2C19 inhibition	-	0.8298	82.98%
CYP2D6 inhibition	-	0.9482	94.82%
CYP1A2 inhibition	-	0.7339	73.39%
CYP2C8 inhibition	-	0.7711	77.11%
CYP inhibitory promiscuity	-	0.8735	87.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6970	69.70%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.7565	75.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.3717	37.17%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7874	78.74%
skin sensitisation	-	0.8191	81.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.5596	55.96%
Estrogen receptor binding	+	0.7355	73.55%
Androgen receptor binding	+	0.7762	77.62%
Thyroid receptor binding	+	0.6260	62.60%
Glucocorticoid receptor binding	+	0.7968	79.68%
Aromatase binding	+	0.6601	66.01%
PPAR gamma	+	0.6730	67.30%
Honey bee toxicity	-	0.7641	76.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9377	93.77%

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	98.64%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.15%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.30%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.76%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.46%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.13%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.56%	93.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.80%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.77%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	83.71%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.91%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.26%	96.47%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.08%	95.58%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.99%	89.34%
CHEMBL233	P35372	Mu opioid receptor	81.48%	97.93%
CHEMBL2514	O95665	Neurotensin receptor 2	81.47%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.41%	97.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.09%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.03%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.03%	94.33%

Plants that contains it

• Aglaia elliptica

Cross-Links

• PubChem: 162954093
• LOTUS: LTS0186944
• wikiData: Q105289832