2'-(1-Hydroxyisopropyl)furanopentacoccol

Details

• Internal ID: 4b16e837-8b8b-4396-9e3a-b2d6822f186a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-2-(2-hydroxypropan-2-yl)-1-benzofuran-4-yl] acetate
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=C2)C(C)(C)O)OC(=O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C2)C(C)(C)O)OC(=O)C)/C)C
• InChI: InChI=1S/C23H30O5/c1-14(2)8-7-9-15(3)10-11-17-19(25)13-20-18(22(17)27-16(4)24)12-21(28-20)23(5,6)26/h8,10,12-13,25-26H,7,9,11H2,1-6H3/b15-10+
• InChI Key: WPTUJTUPGFJDIX-XNTDXEJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.5567	55.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7777	77.77%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8944	89.44%
OATP1B3 inhibitior	-	0.3133	31.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8528	85.28%
P-glycoprotein inhibitior	+	0.6128	61.28%
P-glycoprotein substrate	-	0.7678	76.78%
CYP3A4 substrate	+	0.6018	60.18%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8160	81.60%
CYP3A4 inhibition	+	0.6289	62.89%
CYP2C9 inhibition	+	0.6668	66.68%
CYP2C19 inhibition	+	0.6631	66.31%
CYP2D6 inhibition	-	0.8553	85.53%
CYP1A2 inhibition	+	0.8549	85.49%
CYP2C8 inhibition	+	0.4489	44.89%
CYP inhibitory promiscuity	+	0.5714	57.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7464	74.64%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7328	73.28%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7590	75.90%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6884	68.84%
Acute Oral Toxicity (c)	III	0.2995	29.95%
Estrogen receptor binding	+	0.8809	88.09%
Androgen receptor binding	+	0.6992	69.92%
Thyroid receptor binding	+	0.6718	67.18%
Glucocorticoid receptor binding	+	0.8109	81.09%
Aromatase binding	+	0.7410	74.10%
PPAR gamma	+	0.8774	87.74%
Honey bee toxicity	-	0.7817	78.17%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.24%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.76%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.30%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.77%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.27%	97.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%

Plants that contains it

• Bosistoa pentacocca

Cross-Links

• PubChem: 101713168
• LOTUS: LTS0039952
• wikiData: Q105310183