17-(1-hydroxy-2-methoxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-diol

Details

• Internal ID: adb0e33c-37ed-4c3a-992a-0cdb33138cc0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
• IUPAC Name: 17-(1-hydroxy-2-methoxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-diol
• InChI: InChI=1S/C23H38O5/c1-22-8-7-16-21(15(22)6-5-14(22)19(26)12-27-3)17(24)9-13-10-20(28-4)18(25)11-23(13,16)2/h9,14-21,24-26H,5-8,10-12H2,1-4H3
• InChI Key: GIRBZGMOKYPJOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₅
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.27192431 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 5
• 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	+	0.9932	99.32%
Caco-2	-	0.6301	63.01%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7128	71.28%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6333	63.33%
BSEP inhibitior	-	0.5515	55.15%
P-glycoprotein inhibitior	-	0.7709	77.09%
P-glycoprotein substrate	+	0.5571	55.71%
CYP3A4 substrate	+	0.7302	73.02%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	-	0.8385	83.85%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.8866	88.66%
CYP2C8 inhibition	-	0.6434	64.34%
CYP inhibitory promiscuity	-	0.8851	88.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6927	69.27%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9669	96.69%
Skin irritation	-	0.5285	52.85%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6327	63.27%
Human Ether-a-go-go-Related Gene inhibition	-	0.5985	59.85%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6699	66.99%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7511	75.11%
Acute Oral Toxicity (c)	IV	0.5002	50.02%
Estrogen receptor binding	+	0.8010	80.10%
Androgen receptor binding	+	0.6789	67.89%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.6986	69.86%
Aromatase binding	+	0.5620	56.20%
PPAR gamma	-	0.5716	57.16%
Honey bee toxicity	-	0.7361	73.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9535	95.35%

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	99.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.94%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.98%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.07%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.39%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.12%	95.89%

Plants that contains it

• Helicteres angustifolia

Cross-Links

• PubChem: 162855230
• LOTUS: LTS0042842
• wikiData: Q105009160