5-[3-[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Details

• Internal ID: 5f183a08-ccc6-434d-bf03-204abcf01d5c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: 5-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• InChI: InChI=1S/C42H62O19/c1-17-35(60-39-34(53)31(50)36(25(15-44)59-39)61-38-32(51)29(48)28(47)24(14-43)58-38)30(49)33(52)37(56-17)57-20-8-10-40(2)19(12-20)5-6-22-21(40)9-11-41(3)27(23(45)13-42(22,41)54)18-4-7-26(46)55-16-18/h4,7,12,16-17,20-25,27-39,43-45,47-54H,5-6,8-11,13-15H2,1-3H3
• InChI Key: HWECQUOPOQIEBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₉
• Molecular Weight: 870.90 g/mol
• Exact Mass: 870.38852974 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.37
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9057	90.57%
Caco-2	-	0.8862	88.62%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8230	82.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8280	82.80%
OATP1B3 inhibitior	+	0.8324	83.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8526	85.26%
BSEP inhibitior	+	0.8834	88.34%
P-glycoprotein inhibitior	+	0.7286	72.86%
P-glycoprotein substrate	+	0.5062	50.62%
CYP3A4 substrate	+	0.7329	73.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.8828	88.28%
CYP2C8 inhibition	+	0.7132	71.32%
CYP inhibitory promiscuity	-	0.8852	88.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5916	59.16%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9127	91.27%
Skin irritation	-	0.6107	61.07%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7793	77.93%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6878	68.78%
skin sensitisation	-	0.9113	91.13%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8914	89.14%
Acute Oral Toxicity (c)	I	0.5927	59.27%
Estrogen receptor binding	+	0.8445	84.45%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	-	0.5214	52.14%
Glucocorticoid receptor binding	+	0.7177	71.77%
Aromatase binding	+	0.6566	65.66%
PPAR gamma	+	0.7815	78.15%
Honey bee toxicity	-	0.6311	63.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.95%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.35%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.28%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.03%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.20%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.31%	95.93%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.09%	81.11%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.09%	97.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.01%	96.38%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 162947637
• LOTUS: LTS0193444
• wikiData: Q105034624