Monoterpenyl magnolol

Details

• Internal ID: 526f4186-4a12-4bce-80cf-581226f42e7d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(2-hydroxy-5-prop-2-enylphenyl)-6-[(6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol
• InChI: InChI=1S/C28H34O2/c1-6-8-20-11-13-27(29)24(15-20)26-17-21(9-7-2)16-25(28(26)30)23-14-19(5)10-12-22(23)18(3)4/h6-7,11,13-18,22-23,29-30H,1-2,8-10,12H2,3-5H3/t22-,23?/m1/s1
• InChI Key: QIWQHZQTBNPZSG-WTQRLHSKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₂
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.32
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEMBL490574

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.5123	51.23%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7535	75.35%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.8765	87.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9438	94.38%
P-glycoprotein inhibitior	+	0.8384	83.84%
P-glycoprotein substrate	-	0.5754	57.54%
CYP3A4 substrate	+	0.5831	58.31%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	+	0.3780	37.80%
CYP3A4 inhibition	-	0.6036	60.36%
CYP2C9 inhibition	+	0.6434	64.34%
CYP2C19 inhibition	+	0.7893	78.93%
CYP2D6 inhibition	-	0.7296	72.96%
CYP1A2 inhibition	+	0.8139	81.39%
CYP2C8 inhibition	+	0.6265	62.65%
CYP inhibitory promiscuity	+	0.9127	91.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.8068	80.68%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9575	95.75%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6466	64.66%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.9131	91.31%
Acute Oral Toxicity (c)	III	0.7808	78.08%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	+	0.7919	79.19%
Thyroid receptor binding	+	0.6584	65.84%
Glucocorticoid receptor binding	+	0.7348	73.48%
Aromatase binding	+	0.6906	69.06%
PPAR gamma	+	0.7944	79.44%
Honey bee toxicity	-	0.8503	85.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.64%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.53%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.64%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.80%	90.24%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.51%	95.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.28%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.94%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.33%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.32%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.18%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.77%	89.00%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 44576125
• LOTUS: LTS0139193
• wikiData: Q105222447