CID 162903137

Details

• Internal ID: 54a47955-4453-4cc6-b00a-70a55c633c07
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• InChI: InChI=1S/C30H42O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h16,19,22H,8-15,17H2,1-7H3/t19-,22-,26-,27+,28+,29-,30+/m1/s1
• InChI Key: MBPSURWEKIBRPI-DCBWNPATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.30830982 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.68
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	-	0.5488	54.88%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8005	80.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9298	92.98%
P-glycoprotein inhibitior	+	0.7497	74.97%
P-glycoprotein substrate	-	0.6694	66.94%
CYP3A4 substrate	+	0.6688	66.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.7119	71.19%
CYP2C8 inhibition	+	0.6573	65.73%
CYP inhibitory promiscuity	-	0.9059	90.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4588	45.88%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8951	89.51%
Skin irritation	+	0.5533	55.33%
Skin corrosion	-	0.8328	83.28%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7333	73.33%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7153	71.53%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7540	75.40%
Acute Oral Toxicity (c)	III	0.5750	57.50%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7266	72.66%
Thyroid receptor binding	+	0.6922	69.22%
Glucocorticoid receptor binding	+	0.7720	77.20%
Aromatase binding	+	0.7948	79.48%
PPAR gamma	+	0.6583	65.83%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9966	99.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.07%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.60%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.92%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.54%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.90%	96.00%
CHEMBL1871	P10275	Androgen Receptor	83.09%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	80.86%	95.38%
CHEMBL1907	P15144	Aminopeptidase N	80.53%	93.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%

Plants that contains it

• Abies chensiensis

Cross-Links

• PubChem: 162903137
• LOTUS: LTS0150751
• wikiData: Q105160894