[15-[1-(4,5-Dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

Details

• Internal ID: 0b80acda-07a2-42e6-aa4b-259afc1b974b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [15-[1-(4,5-dimethyl-6-oxooxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
• InChI: InChI=1S/C30H42O7/c1-14-11-21(36-27(34)15(14)2)16(3)26-22(35-17(4)31)13-20-18-12-25-30(37-25)24(33)8-7-23(32)29(30,6)19(18)9-10-28(20,26)5/h7-8,14-16,18-22,24-26,33H,9-13H2,1-6H3
• InChI Key: XIAOPSLUJPHVJZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₇
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.29305367 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9157	91.57%
Caco-2	-	0.7150	71.50%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7038	70.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.8111	81.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9088	90.88%
P-glycoprotein inhibitior	+	0.7486	74.86%
P-glycoprotein substrate	+	0.5760	57.60%
CYP3A4 substrate	+	0.7445	74.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8991	89.91%
CYP3A4 inhibition	-	0.8732	87.32%
CYP2C9 inhibition	-	0.9147	91.47%
CYP2C19 inhibition	-	0.8975	89.75%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.6287	62.87%
CYP2C8 inhibition	+	0.5250	52.50%
CYP inhibitory promiscuity	-	0.9692	96.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6213	62.13%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9492	94.92%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.8872	88.72%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6532	65.32%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6249	62.49%
skin sensitisation	-	0.8556	85.56%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4848	48.48%
Acute Oral Toxicity (c)	IV	0.2928	29.28%
Estrogen receptor binding	+	0.8476	84.76%
Androgen receptor binding	+	0.7486	74.86%
Thyroid receptor binding	+	0.5707	57.07%
Glucocorticoid receptor binding	+	0.7904	79.04%
Aromatase binding	+	0.7349	73.49%
PPAR gamma	+	0.6948	69.48%
Honey bee toxicity	-	0.6315	63.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.05%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.82%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.36%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.17%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	84.41%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.36%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.31%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.40%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.72%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.24%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.88%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.67%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162898943
• LOTUS: LTS0110075
• wikiData: Q105328392