(2Z,7E)-10-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-3,7-dimethyl-2-(2-methylprop-1-enyl)deca-2,7-dienoic acid

Details

• Internal ID: a535c775-e5fd-41fa-bfce-ff957e1ad3f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,7E)-10-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-3,7-dimethyl-2-(2-methylprop-1-enyl)deca-2,7-dienoic acid
• InChI: InChI=1S/C27H38O4/c1-18(2)15-24(26(29)30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)25(22)31-27/h10,15-17,28H,7-9,11-14H2,1-6H3,(H,29,30)/b19-10+,24-20-/t27-/m1/s1
• InChI Key: GIFWCVBOPDECIN-RFIUALNOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.05
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	+	0.5647	56.47%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7925	79.25%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8195	81.95%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9033	90.33%
P-glycoprotein inhibitior	+	0.7943	79.43%
P-glycoprotein substrate	-	0.5959	59.59%
CYP3A4 substrate	+	0.6855	68.55%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.6708	67.08%
CYP2C9 inhibition	-	0.8037	80.37%
CYP2C19 inhibition	-	0.5669	56.69%
CYP2D6 inhibition	-	0.8133	81.33%
CYP1A2 inhibition	+	0.5481	54.81%
CYP2C8 inhibition	+	0.7292	72.92%
CYP inhibitory promiscuity	-	0.6195	61.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7289	72.89%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.8259	82.59%
Skin irritation	-	0.6681	66.81%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8555	85.55%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5101	51.01%
skin sensitisation	-	0.7073	70.73%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7459	74.59%
Acute Oral Toxicity (c)	III	0.6454	64.54%
Estrogen receptor binding	+	0.8428	84.28%
Androgen receptor binding	+	0.5362	53.62%
Thyroid receptor binding	+	0.7018	70.18%
Glucocorticoid receptor binding	+	0.6408	64.08%
Aromatase binding	+	0.7564	75.64%
PPAR gamma	+	0.7782	77.82%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.53%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.66%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.92%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.36%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL233	P35372	Mu opioid receptor	80.72%	97.93%
CHEMBL217	P14416	Dopamine D2 receptor	80.30%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104124
• LOTUS: LTS0143595
• wikiData: Q105008931