methyl (1R,2S,4aR,4bS,7E,8R,8aS,10R,10aR)-2-[(2E)-2-[(1R,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]acetyl]oxy-10-hydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

Details

• Internal ID: 3f9fe476-e9ee-4ca9-9b3b-676d9bdb00d8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids > 7-beta-hydroxysteroids
• IUPAC Name: methyl (1R,2S,4aR,4bS,7E,8R,8aS,10R,10aR)-2-[(2E)-2-[(1R,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]acetyl]oxy-10-hydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
• InChI: InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-33,36-38,46,49,52H,9-19H2,1-8H3,(H,45,47)/b24-20+,25-21+/t22-,23-,26-,27-,28-,31-,32-,33+,36-,37+,38+,41+,42+,43-,44-/m0/s1
• InChI Key: DSUWRERNGPKLOK-QFCGIACKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₃NO₁₂
• Molecular Weight: 798.00 g/mol
• Exact Mass: 797.43502644 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8512	85.12%
Caco-2	-	0.8547	85.47%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7343	73.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7957	79.57%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.7900	79.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9068	90.68%
P-glycoprotein inhibitior	+	0.7666	76.66%
P-glycoprotein substrate	+	0.6571	65.71%
CYP3A4 substrate	+	0.7268	72.68%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.7628	76.28%
CYP2C9 inhibition	-	0.8728	87.28%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	-	0.8378	83.78%
CYP2C8 inhibition	+	0.5944	59.44%
CYP inhibitory promiscuity	-	0.8704	87.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.7031	70.31%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7243	72.43%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6790	67.90%
skin sensitisation	-	0.8637	86.37%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9213	92.13%
Acute Oral Toxicity (c)	III	0.6689	66.89%
Estrogen receptor binding	+	0.8347	83.47%
Androgen receptor binding	+	0.7674	76.74%
Thyroid receptor binding	+	0.5600	56.00%
Glucocorticoid receptor binding	+	0.7876	78.76%
Aromatase binding	+	0.6983	69.83%
PPAR gamma	+	0.7710	77.10%
Honey bee toxicity	-	0.6998	69.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8641	86.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.60%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.09%	91.07%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.03%	96.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.44%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.20%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.05%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL238	Q01959	Dopamine transporter	81.58%	95.88%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.58%	96.90%
CHEMBL5028	O14672	ADAM10	81.12%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.97%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.93%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.45%	100.00%

Plants that contains it

• Erythrophleum fordii

Cross-Links

• PubChem: 49780036
• LOTUS: LTS0088042
• wikiData: Q104988042