Utahin

Details

• Internal ID: 4a47f3fb-4a27-4e54-8da3-fcc64ffac9d9
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: 4,14-dihydroxy-7,11-di(propan-2-yl)-9-oxatricyclo[8.5.0.02,8]pentadeca-1(10),2(8),3,6,11,14-hexaene-5,13-dione
• InChI: InChI=1S/C20H20O5/c1-9(2)11-5-15(21)17(23)7-13-14-8-18(24)16(22)6-12(10(3)4)20(14)25-19(11)13/h5-10H,1-4H3,(H,21,23)(H,22,24)
• InChI Key: MVMNMTZQJONYAA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 5
• 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	+	0.9777	97.77%
Caco-2	-	0.6641	66.41%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7559	75.59%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.8162	81.62%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4905	49.05%
P-glycoprotein inhibitior	-	0.5911	59.11%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.6438	64.38%
CYP2C9 substrate	-	0.7898	78.98%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.5566	55.66%
CYP2C19 inhibition	-	0.7050	70.50%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	+	0.8436	84.36%
CYP2C8 inhibition	-	0.9774	97.74%
CYP inhibitory promiscuity	-	0.7957	79.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9668	96.68%
Eye irritation	-	0.5266	52.66%
Skin irritation	-	0.6878	68.78%
Skin corrosion	-	0.8758	87.58%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5404	54.04%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.7665	76.65%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6683	66.83%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.7926	79.26%
Androgen receptor binding	+	0.6897	68.97%
Thyroid receptor binding	+	0.6956	69.56%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	+	0.6265	62.65%
PPAR gamma	+	0.7642	76.42%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9588	95.88%

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	97.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.11%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.87%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.82%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.30%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.08%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.13%	85.14%

Plants that contains it

• Juniperus osteosperma

Cross-Links

• PubChem: 101286214
• LOTUS: LTS0265116
• wikiData: Q105173158