Gloeophyllol A

Details

• Internal ID: 3ead332b-f2f0-4d6b-92c2-70fe6b5101f2
• Taxonomy: Benzenoids > Indenes and isoindenes
• IUPAC Name: 6-(2-hydroxyethyl)-2,3,5,7-tetramethyl-3H-inden-4-ol
• InChI: InChI=1S/C15H20O2/c1-8-7-13-10(3)12(5-6-16)11(4)15(17)14(13)9(8)2/h7,9,16-17H,5-6H2,1-4H3
• InChI Key: IJEGRKIUFWRYIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8467	84.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5912	59.12%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.6923	69.23%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9278	92.78%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.6393	63.93%
CYP3A4 substrate	-	0.5373	53.73%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.6769	67.69%
CYP3A4 inhibition	-	0.7172	71.72%
CYP2C9 inhibition	-	0.7851	78.51%
CYP2C19 inhibition	-	0.5895	58.95%
CYP2D6 inhibition	-	0.8056	80.56%
CYP1A2 inhibition	+	0.8462	84.62%
CYP2C8 inhibition	-	0.7307	73.07%
CYP inhibitory promiscuity	+	0.6588	65.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.5974	59.74%
Skin irritation	-	0.5730	57.30%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5580	55.80%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	-	0.6789	67.89%
skin sensitisation	+	0.5620	56.20%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9197	91.97%
Acute Oral Toxicity (c)	III	0.7356	73.56%
Estrogen receptor binding	-	0.6049	60.49%
Androgen receptor binding	+	0.5973	59.73%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	-	0.6252	62.52%
Aromatase binding	-	0.7730	77.30%
PPAR gamma	-	0.6852	68.52%
Honey bee toxicity	-	0.9435	94.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8290	82.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.69%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.54%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.39%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.85%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10082674
• LOTUS: LTS0268957
• wikiData: Q75062666