Gloeophyllol C

Details

• Internal ID: 4d7bba21-e514-4fc4-abf2-3d204673c92c
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 6-(2-hydroxyethyl)-2,5,7-trimethyl-3-methylidene-1H-indene-2,4-diol
• SMILES (Canonical): CC1=C2CC(C(=C)C2=C(C(=C1CCO)C)O)(C)O
• SMILES (Isomeric): CC1=C2CC(C(=C)C2=C(C(=C1CCO)C)O)(C)O
• InChI: InChI=1S/C15H20O3/c1-8-11(5-6-16)9(2)14(17)13-10(3)15(4,18)7-12(8)13/h16-18H,3,5-7H2,1-2,4H3
• InChI Key: ZEOJCJGEPFLTNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7849	78.49%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5125	51.25%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8001	80.01%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.8948	89.48%
P-glycoprotein substrate	-	0.7993	79.93%
CYP3A4 substrate	+	0.5371	53.71%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7053	70.53%
CYP3A4 inhibition	-	0.6029	60.29%
CYP2C9 inhibition	-	0.8075	80.75%
CYP2C19 inhibition	-	0.7579	75.79%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	+	0.5467	54.67%
CYP2C8 inhibition	-	0.6357	63.57%
CYP inhibitory promiscuity	-	0.5429	54.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.9526	95.26%
Skin irritation	-	0.6106	61.06%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6163	61.63%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6695	66.95%
skin sensitisation	-	0.6711	67.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.7193	71.93%
Estrogen receptor binding	-	0.7062	70.62%
Androgen receptor binding	-	0.5798	57.98%
Thyroid receptor binding	-	0.5704	57.04%
Glucocorticoid receptor binding	+	0.5511	55.11%
Aromatase binding	-	0.6622	66.22%
PPAR gamma	-	0.5838	58.38%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.29%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.12%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	80.95%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.83%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10332259
• LOTUS: LTS0193594
• wikiData: Q77625373