Maytenoquinone

Details

• Internal ID: b712024f-ea8f-4384-9d7d-6c0b791855ef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
• SMILES (Canonical): CC(C)C1=C(C(=O)C=C2C1=CC(=O)C3C2(CCCC3(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C(=O)C=C2C1=CC(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O
• InChI: InChI=1S/C20H26O3/c1-11(2)16-12-9-15(22)18-19(3,4)7-6-8-20(18,5)13(12)10-14(21)17(16)23/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
• InChI Key: FJUSKWFHSTVMNR-AZUAARDMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 51847-84-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7640	76.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8510	85.10%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8173	81.73%
P-glycoprotein inhibitior	-	0.8155	81.55%
P-glycoprotein substrate	-	0.7637	76.37%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	-	0.7554	75.54%
CYP2C19 inhibition	-	0.8355	83.55%
CYP2D6 inhibition	-	0.8780	87.80%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.7767	77.67%
CYP inhibitory promiscuity	-	0.8587	85.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8161	81.61%
Skin irritation	+	0.5670	56.70%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6327	63.27%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6166	61.66%
skin sensitisation	+	0.6479	64.79%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4881	48.81%
Acute Oral Toxicity (c)	III	0.7673	76.73%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.5951	59.51%
Thyroid receptor binding	+	0.7850	78.50%
Glucocorticoid receptor binding	+	0.7343	73.43%
Aromatase binding	+	0.5633	56.33%
PPAR gamma	+	0.6852	68.52%
Honey bee toxicity	-	0.8832	88.32%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	97.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.70%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.35%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.34%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.91%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.21%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.97%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.90%	99.23%

Plants that contains it

• Harpagophytum procumbens

Cross-Links

• PubChem: 45109910
• NPASS: NPC266122
• LOTUS: LTS0261637
• wikiData: Q104388981