[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

Details

• Internal ID: dd125bec-4cf4-449a-8d0f-b18e09c31f06
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1R,3R,6S,7S,8R,11R,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
• SMILES (Canonical): CCC(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)OC(=O)C6=CC=CC=C6)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H]([C@H]5C)OC(=O)C6=CC=CC=C6)C)C)C(C)C
• InChI: InChI=1S/C38H58O2/c1-8-28(25(2)3)15-14-26(4)30-18-20-36(7)33-17-16-31-27(5)32(40-34(39)29-12-10-9-11-13-29)19-21-37(31)24-38(33,37)23-22-35(30,36)6/h9-13,25-28,30-33H,8,14-24H2,1-7H3/t26-,27+,28-,30-,31-,32+,33-,35-,36+,37-,38-/m1/s1
• InChI Key: ZNWQBORISJAXAG-FILTWZCGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₂
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.44368109 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 12.90
• Atomic LogP (AlogP): 10.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7563	75.63%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5564	55.64%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9833	98.33%
P-glycoprotein inhibitior	+	0.7329	73.29%
P-glycoprotein substrate	+	0.5482	54.82%
CYP3A4 substrate	+	0.6830	68.30%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8106	81.06%
CYP3A4 inhibition	-	0.8183	81.83%
CYP2C9 inhibition	-	0.6719	67.19%
CYP2C19 inhibition	+	0.6584	65.84%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.8130	81.30%
CYP2C8 inhibition	+	0.6402	64.02%
CYP inhibitory promiscuity	-	0.7090	70.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6029	60.29%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9336	93.36%
Skin irritation	-	0.6950	69.50%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8607	86.07%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5067	50.67%
skin sensitisation	-	0.6314	63.14%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8911	89.11%
Acute Oral Toxicity (c)	III	0.6666	66.66%
Estrogen receptor binding	+	0.8050	80.50%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	+	0.5613	56.13%
Glucocorticoid receptor binding	+	0.7195	71.95%
Aromatase binding	+	0.6903	69.03%
PPAR gamma	+	0.5983	59.83%
Honey bee toxicity	-	0.7773	77.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6245	62.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.00%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.33%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL240	Q12809	HERG	90.32%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.12%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.00%	90.24%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.45%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.93%	94.62%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.98%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.74%	99.17%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	83.59%	82.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.53%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.30%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.22%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.60%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.33%	97.25%
CHEMBL4072	P07858	Cathepsin B	80.17%	93.67%

Plants that contains it

• Nervilia plicata

Cross-Links

• PubChem: 163086067
• LOTUS: LTS0221641
• wikiData: Q105380279