[15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

Details

• Internal ID: 6b88edef-0e4a-4d44-a423-14c1b5ff14f4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• InChI: InChI=1S/C30H40O8/c1-15-12-24(37-26(34)16(15)2)28(5,35)21-7-6-20-18-13-25-30(38-25)23(33)9-8-22(32)27(30,4)19(18)10-11-29(20,21)14-36-17(3)31/h8-9,18-21,23-25,33,35H,6-7,10-14H2,1-5H3
• InChI Key: ADGDOIIPOAAERD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₈
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27231823 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	-	0.7413	74.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8239	82.39%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6944	69.44%
BSEP inhibitior	+	0.9172	91.72%
P-glycoprotein inhibitior	+	0.6894	68.94%
P-glycoprotein substrate	+	0.5935	59.35%
CYP3A4 substrate	+	0.7493	74.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.9069	90.69%
CYP2C9 inhibition	-	0.7892	78.92%
CYP2C19 inhibition	-	0.9056	90.56%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.7861	78.61%
CYP2C8 inhibition	+	0.6931	69.31%
CYP inhibitory promiscuity	-	0.8937	89.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6513	65.13%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.5156	51.56%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3741	37.41%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.8948	89.48%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6972	69.72%
Acute Oral Toxicity (c)	I	0.6381	63.81%
Estrogen receptor binding	+	0.8330	83.30%
Androgen receptor binding	+	0.7767	77.67%
Thyroid receptor binding	+	0.5353	53.53%
Glucocorticoid receptor binding	+	0.8303	83.03%
Aromatase binding	+	0.7966	79.66%
PPAR gamma	+	0.6698	66.98%
Honey bee toxicity	-	0.7448	74.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	97.59%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.74%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.26%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.83%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.48%	93.04%
CHEMBL2996	Q05655	Protein kinase C delta	85.16%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.85%	91.07%
CHEMBL5028	O14672	ADAM10	84.51%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.92%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.61%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.17%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.08%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.97%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.87%	100.00%

Plants that contains it

• Dunalia brachyacantha
• Physalis coztomatl

Cross-Links

• PubChem: 73197334
• LOTUS: LTS0238655
• wikiData: Q104909557