Maesol

Details

• Internal ID: e329427b-8c88-4370-a87b-8c71cb511c97
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol
• SMILES (Canonical): CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O
• SMILES (Isomeric): CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O
• InChI: InChI=1S/C28H42O4/c1-21-25(29)17-23(19-27(21)31-3)15-13-11-9-7-5-6-8-10-12-14-16-24-18-26(30)22(2)28(20-24)32-4/h17-20,29-30H,5-16H2,1-4H3
• InChI Key: ZERGSFDWJKBKBQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 7.42
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

• 119766-98-2
• 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol
• Phenol, 3,3'-(1,12-dodecanediyl)bis(5-methoxy-6-methyl-
• 1,12-Bis(3,3'-dihydroxy-4,4'-dimethyl-5,5'-dimethoxyphenyl)dodecane
• DTXSID00152578
• AKOS040752914
• 1,12-bis(3-hydroxy-5-methoxy-4-methylphenyl)dodecane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	-	0.5568	55.68%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9460	94.60%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6368	63.68%
P-glycoprotein inhibitior	+	0.8002	80.02%
P-glycoprotein substrate	-	0.8229	82.29%
CYP3A4 substrate	+	0.5107	51.07%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.5954	59.54%
CYP2C9 inhibition	-	0.5695	56.95%
CYP2C19 inhibition	+	0.8328	83.28%
CYP2D6 inhibition	-	0.7434	74.34%
CYP1A2 inhibition	+	0.7411	74.11%
CYP2C8 inhibition	+	0.5685	56.85%
CYP inhibitory promiscuity	+	0.7351	73.51%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.6754	67.54%
Carcinogenicity (trinary)	Non-required	0.7234	72.34%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.7821	78.21%
Skin irritation	-	0.8375	83.75%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8476	84.76%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6811	68.11%
skin sensitisation	-	0.9049	90.49%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7426	74.26%
Acute Oral Toxicity (c)	III	0.4945	49.45%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	+	0.6560	65.60%
Thyroid receptor binding	+	0.6508	65.08%
Glucocorticoid receptor binding	+	0.6591	65.91%
Aromatase binding	+	0.6952	69.52%
PPAR gamma	+	0.6855	68.55%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6374	63.74%
Fish aquatic toxicity	+	0.9865	98.65%

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	95.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.62%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.36%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.33%	92.68%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.00%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	82.94%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.69%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.46%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.83%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.62%	94.00%

Plants that contains it

• Achillea santolinoides
• Alpinia zerumbet
• Anemopsis californica
• Anthemis aciphylla
• Artemisia annua
• Artemisia cana subsp. viscidula
• Backhousia angustifolia
• Curcuma longa
• Cyperus rotundus
• Eucalyptus oblonga
• Eucalyptus spathulata
• Hesperis matronalis
• Lavandula angustifolia
• Leptospermum scoparium
• Maesa montana
• Malva sylvestris
• Melaleuca alternifolia
• Melia azedarach
• Mentha × piperita
• Mentha pulegium
• Nepeta argolica
• Nicotiana alata
• Seriphidium baldshuanicum
• Seriphidium herba-alba
• Sideritis chamaedryfolia
• Sideritis hirsuta
• Thryptomene saxicola
• Thymus piperella
• Zingiber officinale

Cross-Links

• PubChem: 128958
• NPASS: NPC164719
• LOTUS: LTS0166505
• wikiData: Q105302939