5-(5,6,11-Trihydroxy-3,7,22-trimethyl-13,19,21,26,27-pentaoxaoctacyclo[22.2.1.01,18.03,16.04,12.07,11.012,14.020,25]heptacosan-8-yl)pyran-2-one

Details

• Internal ID: 711d1414-8232-4242-8519-e77a8048b837
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: 5-(5,6,11-trihydroxy-3,7,22-trimethyl-13,19,21,26,27-pentaoxaoctacyclo[22.2.1.01,18.03,16.04,12.07,11.012,14.020,25]heptacosan-8-yl)pyran-2-one
• InChI: InChI=1S/C30H38O10/c1-13-8-17-22-25(36-13)37-18-9-15-10-19-30(39-19)23(26(15,2)12-28(18,38-17)40-22)21(32)24(33)27(3)16(6-7-29(27,30)34)14-4-5-20(31)35-11-14/h4-5,11,13,15-19,21-25,32-34H,6-10,12H2,1-3H3
• InChI Key: IUSQHZMTRKEVLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₀
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.24649740 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9036	90.36%
Caco-2	-	0.8531	85.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6508	65.08%
OATP2B1 inhibitior	-	0.7215	72.15%
OATP1B1 inhibitior	+	0.8396	83.96%
OATP1B3 inhibitior	+	0.8846	88.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7858	78.58%
BSEP inhibitior	+	0.6007	60.07%
P-glycoprotein inhibitior	-	0.4542	45.42%
P-glycoprotein substrate	+	0.6376	63.76%
CYP3A4 substrate	+	0.7128	71.28%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	+	0.5976	59.76%
CYP2C9 inhibition	-	0.8480	84.80%
CYP2C19 inhibition	-	0.8246	82.46%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	+	0.5518	55.18%
CYP inhibitory promiscuity	-	0.9591	95.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5323	53.23%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9431	94.31%
Skin irritation	-	0.6349	63.49%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7076	70.76%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5252	52.52%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4551	45.51%
Acute Oral Toxicity (c)	II	0.3914	39.14%
Estrogen receptor binding	+	0.7676	76.76%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	+	0.5447	54.47%
Glucocorticoid receptor binding	+	0.6245	62.45%
Aromatase binding	+	0.7606	76.06%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.7461	74.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9805	98.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.82%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.68%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.59%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.38%	85.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.80%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	85.63%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.72%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.25%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.61%	97.28%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.60%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.57%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.70%	86.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.21%	85.94%

Plants that contains it

• Cotyledon orbiculata

Cross-Links

• PubChem: 162968516
• LOTUS: LTS0267119
• wikiData: Q105120807