Methyl 2,9-dihydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

Details

• Internal ID: ca490619-6a51-405d-81ea-838ce6a85e90
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: methyl 2,9-dihydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)O)C
• SMILES (Isomeric): CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)O)C
• InChI: InChI=1S/C24H37NO7/c1-13-14(12-17(28)25(4)10-11-26)6-7-15-18(13)19(29)20(30)21-23(15,2)9-8-16(27)24(21,3)22(31)32-5/h12-13,15-16,18-19,21,26-27,29H,6-11H2,1-5H3
• InChI Key: GHVLVGRUNWQKQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₇
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.25700252 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8976	89.76%
Caco-2	-	0.5655	56.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6991	69.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7534	75.34%
P-glycoprotein inhibitior	-	0.5254	52.54%
P-glycoprotein substrate	-	0.5497	54.97%
CYP3A4 substrate	+	0.7209	72.09%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.6453	64.53%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.8684	86.84%
CYP1A2 inhibition	-	0.9070	90.70%
CYP2C8 inhibition	-	0.7052	70.52%
CYP inhibitory promiscuity	-	0.9182	91.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4816	48.16%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9607	96.07%
Skin irritation	-	0.7338	73.38%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6636	66.36%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6521	65.21%
skin sensitisation	-	0.8587	85.87%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8377	83.77%
Acute Oral Toxicity (c)	III	0.6479	64.79%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.7368	73.68%
Thyroid receptor binding	+	0.6230	62.30%
Glucocorticoid receptor binding	+	0.8017	80.17%
Aromatase binding	+	0.6572	65.72%
PPAR gamma	-	0.6324	63.24%
Honey bee toxicity	-	0.7217	72.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8285	82.85%

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	99.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL4072	P07858	Cathepsin B	90.80%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	90.72%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	89.77%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.62%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.30%	91.07%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.97%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.88%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.67%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.55%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.25%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.70%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	82.35%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.00%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.83%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.31%	96.90%

Plants that contains it

• Erythrophleum fordii
• Erythrophleum lasianthum

Cross-Links

• PubChem: 162921719
• LOTUS: LTS0042868
• wikiData: Q105008746