Hitoyol A

Details

• Internal ID: a0005dd7-c3b2-4ff6-bb9f-d298d9f27db4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1S,2R,6S,7R)-2,6,7-trihydroxy-1,5,9,9-tetramethyltricyclo[5.2.1.02,6]dec-4-en-3-one
• SMILES (Canonical): CC1=CC(=O)C2(C1(C3(CC(C2(C3)C)(C)C)O)O)O
• SMILES (Isomeric): CC1=CC(=O)[C@@]2([C@]1([C@@]3(C[C@]2(C(C3)(C)C)C)O)O)O
• InChI: InChI=1S/C14H20O4/c1-8-5-9(15)14(18)11(4)7-12(16,13(8,14)17)6-10(11,2)3/h5,16-18H,6-7H2,1-4H3/t11-,12+,13-,14+/m0/s1
• InChI Key: VXECUTQBOBNVCS-RFQIPJPRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.7791	77.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6465	64.65%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8492	84.92%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.9328	93.28%
CYP3A4 substrate	-	0.5336	53.36%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.7088	70.88%
CYP2C9 inhibition	-	0.7997	79.97%
CYP2C19 inhibition	-	0.7902	79.02%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.9791	97.91%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5530	55.30%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.6289	62.89%
Skin irritation	+	0.5322	53.22%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8145	81.45%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.6366	63.66%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4577	45.77%
Acute Oral Toxicity (c)	I	0.3827	38.27%
Estrogen receptor binding	-	0.5937	59.37%
Androgen receptor binding	+	0.7766	77.66%
Thyroid receptor binding	-	0.5628	56.28%
Glucocorticoid receptor binding	-	0.6677	66.77%
Aromatase binding	-	0.6273	62.73%
PPAR gamma	-	0.7024	70.24%
Honey bee toxicity	-	0.9662	96.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9758	97.58%

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	93.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.25%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.23%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139050425
• LOTUS: LTS0189460
• wikiData: Q105298452