Gloeophyllol D

Details

• Internal ID: ac146d2c-9dce-40f1-98d3-f987c7320b61
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 5-(2-hydroxyethyl)-1,2,4,6-tetramethyl-3H-indene-1,2,7-triol
• SMILES (Canonical): CC1=C2CC(C(C2=C(C(=C1CCO)C)O)(C)O)(C)O
• SMILES (Isomeric): CC1=C2CC(C(C2=C(C(=C1CCO)C)O)(C)O)(C)O
• InChI: InChI=1S/C15H22O4/c1-8-10(5-6-16)9(2)13(17)12-11(8)7-14(3,18)15(12,4)19/h16-19H,5-7H2,1-4H3
• InChI Key: SENBANUKJNFPRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.7746	77.46%
Blood Brain Barrier	-	0.5365	53.65%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6155	61.55%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.8424	84.24%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8871	88.71%
P-glycoprotein inhibitior	-	0.9153	91.53%
P-glycoprotein substrate	-	0.7507	75.07%
CYP3A4 substrate	+	0.5560	55.60%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.6702	67.02%
CYP3A4 inhibition	-	0.8908	89.08%
CYP2C9 inhibition	-	0.8562	85.62%
CYP2C19 inhibition	-	0.8758	87.58%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	+	0.5674	56.74%
CYP2C8 inhibition	-	0.6882	68.82%
CYP inhibitory promiscuity	-	0.9429	94.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6679	66.79%
Eye corrosion	-	0.9921	99.21%
Eye irritation	+	0.9183	91.83%
Skin irritation	-	0.6050	60.50%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6570	65.70%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6827	68.27%
Acute Oral Toxicity (c)	III	0.6669	66.69%
Estrogen receptor binding	-	0.5688	56.88%
Androgen receptor binding	-	0.5126	51.26%
Thyroid receptor binding	+	0.5680	56.80%
Glucocorticoid receptor binding	+	0.5987	59.87%
Aromatase binding	-	0.6770	67.70%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8851	88.51%

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	94.26%	91.11%
CHEMBL240	Q12809	HERG	92.69%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	82.39%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.08%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10015769
• LOTUS: LTS0039345
• wikiData: Q105251316