3-[(2,3-Dihydroxy-4-propan-2-ylphenyl)methyl]-6-propan-2-ylbenzene-1,2-diol

Details

• Internal ID: fd191b5b-4095-4a13-b56f-c6865a8c170f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3-[(2,3-dihydroxy-4-propan-2-ylphenyl)methyl]-6-propan-2-ylbenzene-1,2-diol
• SMILES (Canonical): CC(C)C1=C(C(=C(C=C1)CC2=C(C(=C(C=C2)C(C)C)O)O)O)O
• SMILES (Isomeric): CC(C)C1=C(C(=C(C=C1)CC2=C(C(=C(C=C2)C(C)C)O)O)O)O
• InChI: InChI=1S/C19H24O4/c1-10(2)14-7-5-12(16(20)18(14)22)9-13-6-8-15(11(3)4)19(23)17(13)21/h5-8,10-11,20-23H,9H2,1-4H3
• InChI Key: FFNJJDOZGFQMOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9516	95.16%
Caco-2	-	0.5796	57.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8900	89.00%
OATP2B1 inhibitior	-	0.5678	56.78%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.8859	88.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5660	56.60%
P-glycoprotein inhibitior	-	0.7781	77.81%
P-glycoprotein substrate	-	0.9113	91.13%
CYP3A4 substrate	-	0.6851	68.51%
CYP2C9 substrate	-	0.5629	56.29%
CYP2D6 substrate	+	0.3661	36.61%
CYP3A4 inhibition	-	0.6596	65.96%
CYP2C9 inhibition	+	0.6043	60.43%
CYP2C19 inhibition	+	0.5520	55.20%
CYP2D6 inhibition	-	0.7904	79.04%
CYP1A2 inhibition	+	0.6464	64.64%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	+	0.5617	56.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6930	69.30%
Carcinogenicity (trinary)	Non-required	0.6519	65.19%
Eye corrosion	-	0.9754	97.54%
Eye irritation	+	0.5674	56.74%
Skin irritation	-	0.8166	81.66%
Skin corrosion	-	0.8635	86.35%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7272	72.72%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.5429	54.29%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7294	72.94%
Acute Oral Toxicity (c)	III	0.7876	78.76%
Estrogen receptor binding	+	0.6270	62.70%
Androgen receptor binding	+	0.6635	66.35%
Thyroid receptor binding	+	0.7424	74.24%
Glucocorticoid receptor binding	+	0.6690	66.90%
Aromatase binding	+	0.7150	71.50%
PPAR gamma	+	0.7106	71.06%
Honey bee toxicity	-	0.8935	89.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9894	98.94%

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	95.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.66%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.77%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.05%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.21%	94.45%

Plants that contains it

• Thymus quinquecostatus
• Thymus vulgaris

Cross-Links

• PubChem: 102510329
• NPASS: NPC113367