(20R)-20-hydroxy-22-methyltricos-21-en-2-one

Details

• Internal ID: 3ca204fc-9a3f-4599-aadd-a49932536ed0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (20R)-20-hydroxy-22-methyltricos-21-en-2-one
• InChI: InChI=1S/C24H46O2/c1-22(2)21-24(26)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23(3)25/h21,24,26H,4-20H2,1-3H3/t24-/m1/s1
• InChI Key: VCVPNFYTLOKZAW-XMMPIXPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₆O₂
• Molecular Weight: 366.60 g/mol
• Exact Mass: 366.349780706 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5310	53.10%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6035	60.35%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9570	95.70%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4698	46.98%
P-glycoprotein inhibitior	-	0.6096	60.96%
P-glycoprotein substrate	-	0.9273	92.73%
CYP3A4 substrate	-	0.5964	59.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7633	76.33%
CYP3A4 inhibition	-	0.8918	89.18%
CYP2C9 inhibition	-	0.8624	86.24%
CYP2C19 inhibition	-	0.8725	87.25%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.5622	56.22%
CYP2C8 inhibition	-	0.9825	98.25%
CYP inhibitory promiscuity	-	0.8146	81.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6933	69.33%
Eye corrosion	-	0.6176	61.76%
Eye irritation	+	0.7418	74.18%
Skin irritation	+	0.5986	59.86%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4608	46.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5434	54.34%
skin sensitisation	+	0.7950	79.50%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7286	72.86%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4650	46.50%
Acute Oral Toxicity (c)	III	0.7412	74.12%
Estrogen receptor binding	-	0.6346	63.46%
Androgen receptor binding	-	0.9082	90.82%
Thyroid receptor binding	+	0.5445	54.45%
Glucocorticoid receptor binding	-	0.5932	59.32%
Aromatase binding	-	0.7170	71.70%
PPAR gamma	+	0.6646	66.46%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6776	67.76%
Fish aquatic toxicity	+	0.9081	90.81%

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	96.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.04%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.82%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.31%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.57%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.57%	97.21%
CHEMBL1829	O15379	Histone deacetylase 3	81.43%	95.00%

Plants that contains it

• Cissus quadrangularis

Cross-Links

• PubChem: 163048218
• LOTUS: LTS0129351
• wikiData: Q105283982