Vqjpidczxisjkm-cducuwfysa-

Details

• Internal ID: 1b6acf46-bb89-4744-a375-801b9afdd07f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (5S,6S)-5-hydroxy-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
• SMILES (Canonical): CC1CC2=C(C(=CO2)C)C(=O)C1O
• SMILES (Isomeric): C[C@H]1CC2=C(C(=CO2)C)C(=O)[C@H]1O
• InChI: InChI=1S/C10H12O3/c1-5-3-7-8(6(2)4-13-7)10(12)9(5)11/h4-5,9,11H,3H2,1-2H3/t5-,9-/m0/s1
• InChI Key: VQJPIDCZXISJKM-CDUCUWFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• InChI=1/C10H12O3/c1-5-3-7-8(6(2)4-13-7)10(12)9(5)11/h4-5,9,11H,3H2,1-2H3/t5-,9-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.5987	59.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6949	69.49%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9332	93.32%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.7633	76.33%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9130	91.30%
P-glycoprotein inhibitior	-	0.9594	95.94%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	-	0.5739	57.39%
CYP2C9 substrate	+	0.7817	78.17%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.9325	93.25%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.7446	74.46%
CYP2D6 inhibition	-	0.9647	96.47%
CYP1A2 inhibition	+	0.7966	79.66%
CYP2C8 inhibition	-	0.9484	94.84%
CYP inhibitory promiscuity	-	0.8489	84.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5082	50.82%
Eye corrosion	-	0.9377	93.77%
Eye irritation	+	0.6047	60.47%
Skin irritation	-	0.6021	60.21%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7847	78.47%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.7446	74.46%
skin sensitisation	+	0.5729	57.29%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5809	58.09%
Acute Oral Toxicity (c)	III	0.5156	51.56%
Estrogen receptor binding	-	0.9338	93.38%
Androgen receptor binding	-	0.4822	48.22%
Thyroid receptor binding	-	0.6689	66.89%
Glucocorticoid receptor binding	-	0.8010	80.10%
Aromatase binding	-	0.8889	88.89%
PPAR gamma	-	0.6415	64.15%
Honey bee toxicity	-	0.9435	94.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7792	77.92%

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	91.77%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.04%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.95%	93.65%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.43%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%

Plants that contains it

• Clinopodium ashei
• Gladiolus italicus

Cross-Links

• PubChem: 14192239
• LOTUS: LTS0236535
• wikiData: Q105291310