Moraprenol 11

Details

• Internal ID: e0d94e10-93c7-4aec-a12c-2cbbc68752bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyprenols
• IUPAC Name: 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C)C
• InChI: InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3
• InChI Key: TXKJNHBRVLCYFX-UHFFFAOYSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O
• Molecular Weight: 767.30 g/mol
• Exact Mass: 766.69916749 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 19.60
• Atomic LogP (AlogP): 18.21
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 31

Synonyms

• 26296-50-4
• DTXSID701112059
• AKOS032962413
• 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	-	0.8078	80.78%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5576	55.76%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9488	94.88%
P-glycoprotein inhibitior	+	0.7368	73.68%
P-glycoprotein substrate	-	0.9741	97.41%
CYP3A4 substrate	-	0.6422	64.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.9088	90.88%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9772	97.72%
CYP inhibitory promiscuity	-	0.7650	76.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	+	0.5325	53.25%
Eye irritation	-	0.8524	85.24%
Skin irritation	+	0.8492	84.92%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6703	67.03%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9812	98.12%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6319	63.19%
Acute Oral Toxicity (c)	III	0.8552	85.52%
Estrogen receptor binding	+	0.7715	77.15%
Androgen receptor binding	-	0.7737	77.37%
Thyroid receptor binding	-	0.5414	54.14%
Glucocorticoid receptor binding	+	0.5900	59.00%
Aromatase binding	-	0.5510	55.10%
PPAR gamma	+	0.6934	69.34%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9500	95.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.25%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Arachis hypogaea
• Cinnamomum burmanni
• Cinnamomum subavenium
• Litsea acutivena
• Mallotus japonicus
• Myriophyllum verticillatum
• Turnera diffusa

Cross-Links

• PubChem: 375
• LOTUS: LTS0065004
• wikiData: Q105266814