Hitoyol B

Details

• Internal ID: b454303a-43af-4f64-b40c-7b3f5cf48354
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (2S)-2-hydroxy-4-methyl-2-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclopent-4-ene-1,3-dione
• InChI: InChI=1S/C14H18O4/c1-8-5-10(16)14(18,11(8)17)13(4)7-9(15)6-12(13,2)3/h5,18H,6-7H2,1-4H3/t13-,14-/m0/s1
• InChI Key: USNQVQSHCJPDPF-KBPBESRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.7641	76.41%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8041	80.41%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9064	90.64%
BSEP inhibitior	-	0.8471	84.71%
P-glycoprotein inhibitior	-	0.9583	95.83%
P-glycoprotein substrate	-	0.9360	93.60%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.8515	85.15%
CYP2C8 inhibition	-	0.9585	95.85%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8950	89.50%
Carcinogenicity (trinary)	Non-required	0.5504	55.04%
Eye corrosion	-	0.9736	97.36%
Eye irritation	+	0.6063	60.63%
Skin irritation	-	0.5470	54.70%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7819	78.19%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6209	62.09%
skin sensitisation	-	0.5988	59.88%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6100	61.00%
Acute Oral Toxicity (c)	III	0.4087	40.87%
Estrogen receptor binding	-	0.8055	80.55%
Androgen receptor binding	+	0.5853	58.53%
Thyroid receptor binding	-	0.6108	61.08%
Glucocorticoid receptor binding	-	0.6491	64.91%
Aromatase binding	-	0.5938	59.38%
PPAR gamma	-	0.6468	64.68%
Honey bee toxicity	-	0.9558	95.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9825	98.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.94%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.33%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591065
• LOTUS: LTS0105308
• wikiData: Q104664616