Maytefolin C

Details

• Internal ID: bd2750e8-a5f1-4e3b-9f90-6044ea4e091f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (4R,5S,8S,9S,10S,13S,14S,17S)-17-[(E,2R,6R)-7-hydroxy-6-methylhept-4-en-2-yl]-4,14-dimethyl-2,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
• InChI: InChI=1S/C27H44O2/c1-17(16-28)6-5-7-18(2)20-14-15-27(4)24(20)12-9-23-22-10-13-26(29)19(3)21(22)8-11-25(23)27/h5-6,17-25,28H,7-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23+,24+,25+,27+/m1/s1
• InChI Key: NAAABDLWQVZMBK-DKLRPEHUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.334130642 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.28
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6062	60.62%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5631	56.31%
OATP2B1 inhibitior	-	0.7229	72.29%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5408	54.08%
BSEP inhibitior	+	0.9160	91.60%
P-glycoprotein inhibitior	-	0.5381	53.81%
P-glycoprotein substrate	-	0.7129	71.29%
CYP3A4 substrate	+	0.6814	68.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.8057	80.57%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.7359	73.59%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	-	0.8798	87.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6442	64.42%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9708	97.08%
Skin irritation	-	0.5901	59.01%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.8148	81.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.7924	79.24%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6080	60.80%
skin sensitisation	-	0.6315	63.15%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9367	93.67%
Acute Oral Toxicity (c)	III	0.8495	84.95%
Estrogen receptor binding	+	0.8422	84.22%
Androgen receptor binding	+	0.7746	77.46%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.8630	86.30%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6199	61.99%
Honey bee toxicity	-	0.7770	77.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9531	95.31%

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	98.33%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.82%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.33%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.99%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.42%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.82%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.77%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101346181
• LOTUS: LTS0154065
• wikiData: Q105128593