Orcinotriol

Details

• Internal ID: 46271bc6-3560-4c25-a274-4a62cd09368a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 5-(2-hydroxypropyl)benzene-1,3-diol
• SMILES (Canonical): CC(CC1=CC(=CC(=C1)O)O)O
• SMILES (Isomeric): CC(CC1=CC(=CC(=C1)O)O)O
• InChI: InChI=1S/C9H12O3/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-6,10-12H,2H2,1H3
• InChI Key: AIISKGPIMSRMOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.02
• 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	+	0.9678	96.78%
Caco-2	+	0.8559	85.59%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7157	71.57%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9629	96.29%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9307	93.07%
CYP3A4 substrate	-	0.7509	75.09%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4313	43.13%
CYP3A4 inhibition	+	0.5854	58.54%
CYP2C9 inhibition	-	0.7795	77.95%
CYP2C19 inhibition	-	0.5650	56.50%
CYP2D6 inhibition	-	0.8579	85.79%
CYP1A2 inhibition	-	0.6527	65.27%
CYP2C8 inhibition	-	0.9484	94.84%
CYP inhibitory promiscuity	-	0.7133	71.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7253	72.53%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.7781	77.81%
Eye irritation	+	0.9682	96.82%
Skin irritation	+	0.6505	65.05%
Skin corrosion	+	0.6881	68.81%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6778	67.78%
Micronuclear	-	0.6955	69.55%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.7064	70.64%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6719	67.19%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6336	63.36%
Acute Oral Toxicity (c)	III	0.6965	69.65%
Estrogen receptor binding	-	0.8973	89.73%
Androgen receptor binding	-	0.6802	68.02%
Thyroid receptor binding	-	0.7849	78.49%
Glucocorticoid receptor binding	-	0.6359	63.59%
Aromatase binding	-	0.9111	91.11%
PPAR gamma	-	0.7933	79.33%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4244	42.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.77%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.77%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85247152
• LOTUS: LTS0154652
• wikiData: Q103816148