17-(7-hydroxy-5-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

Details

• Internal ID: 60b184fd-1f63-4ad9-b4d1-95606609ed39
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
• IUPAC Name: 17-(7-hydroxy-5-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
• InChI: InChI=1S/C27H46O5/c1-15(9-12-28)5-6-16(2)19-14-22(31)23-17-13-21(30)24-25(32)20(29)8-11-26(24,3)18(17)7-10-27(19,23)4/h5-6,15-25,28-32H,7-14H2,1-4H3
• InChI Key: AKZQHZDCJDFVJI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₅
• Molecular Weight: 450.70 g/mol
• Exact Mass: 450.33452456 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9471	94.71%
Caco-2	-	0.7275	72.75%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5480	54.80%
OATP2B1 inhibitior	-	0.5792	57.92%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7150	71.50%
BSEP inhibitior	-	0.6964	69.64%
P-glycoprotein inhibitior	-	0.6777	67.77%
P-glycoprotein substrate	-	0.5604	56.04%
CYP3A4 substrate	+	0.6932	69.32%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.8630	86.30%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.8561	85.61%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.8144	81.44%
CYP2C8 inhibition	-	0.7604	76.04%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7416	74.16%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9680	96.80%
Skin irritation	+	0.4940	49.40%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6981	69.81%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6192	61.92%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8983	89.83%
Acute Oral Toxicity (c)	III	0.6037	60.37%
Estrogen receptor binding	+	0.7443	74.43%
Androgen receptor binding	+	0.6477	64.77%
Thyroid receptor binding	+	0.5992	59.92%
Glucocorticoid receptor binding	+	0.6929	69.29%
Aromatase binding	+	0.5799	57.99%
PPAR gamma	-	0.4836	48.36%
Honey bee toxicity	-	0.7032	70.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9400	94.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	96.43%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.66%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.71%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.44%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.19%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.18%	97.31%
CHEMBL236	P41143	Delta opioid receptor	91.02%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.62%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.57%	92.86%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.59%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.50%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	85.89%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	85.75%	95.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.46%	95.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.31%	98.75%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.08%	95.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.90%	94.75%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.83%	92.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.61%	97.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.61%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.07%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	81.89%	98.03%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.72%	96.03%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.60%	88.81%
CHEMBL230	P35354	Cyclooxygenase-2	81.57%	89.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.54%	93.00%
CHEMBL3045	P05771	Protein kinase C beta	81.26%	97.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.68%	97.29%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.51%	91.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.22%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73814422
• LOTUS: LTS0271770
• wikiData: Q104913959