Actinidol

Details

• Internal ID: bd15ac47-4c01-4cb6-b876-ddf1c4c6e9c8
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol
• SMILES (Canonical): CC(C1C=C2C(O1)C=CCC2(C)C)O
• SMILES (Isomeric): CC([C@H]1C=C2[C@H](O1)C=CCC2(C)C)O
• InChI: InChI=1S/C12H18O2/c1-8(13)11-7-9-10(14-11)5-4-6-12(9,2)3/h4-5,7-8,10-11,13H,6H2,1-3H3/t8?,10-,11-/m1/s1
• InChI Key: SUABBKPMOURIHF-GUJYYOPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SUABBKPMOURIHF-GUJYYOPSSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.6868	68.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Plasma membrane	0.3649	36.49%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9116	91.16%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.8857	88.57%
CYP3A4 substrate	-	0.5498	54.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7075	70.75%
CYP3A4 inhibition	-	0.7756	77.56%
CYP2C9 inhibition	-	0.7219	72.19%
CYP2C19 inhibition	-	0.6636	66.36%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.9290	92.90%
CYP inhibitory promiscuity	+	0.5598	55.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7536	75.36%
Carcinogenicity (trinary)	Non-required	0.4404	44.04%
Eye corrosion	-	0.9308	93.08%
Eye irritation	-	0.7493	74.93%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7861	78.61%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6744	67.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4813	48.13%
Acute Oral Toxicity (c)	III	0.7550	75.50%
Estrogen receptor binding	-	0.9339	93.39%
Androgen receptor binding	-	0.7708	77.08%
Thyroid receptor binding	-	0.6325	63.25%
Glucocorticoid receptor binding	-	0.7866	78.66%
Aromatase binding	-	0.8792	87.92%
PPAR gamma	-	0.7992	79.92%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7510	75.10%

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	98.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.80%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.19%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.67%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.99%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.93%	90.24%
CHEMBL4040	P28482	MAP kinase ERK2	80.64%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.37%	97.09%

Plants that contains it

• Ipomoea pes-caprae

Cross-Links

• PubChem: 91753284
• LOTUS: LTS0005780
• wikiData: Q27136796