(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-ol

Details

• Internal ID: 23e3def2-503b-4454-9103-e1fc83abb485
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-ol
• InChI: InChI=1S/C15H20O2/c1-9-4-10-7-17-8-13(10)14(16)12-6-15(2,3)5-11(9)12/h7-8,12,14,16H,4-6H2,1-3H3/t12-,14+/m1/s1
• InChI Key: ZWRLWJAFBLTMSQ-OCCSQVGLSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6841	68.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4737	47.37%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.8222	82.22%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8076	80.76%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.7797	77.97%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6633	66.33%
CYP3A4 inhibition	-	0.8333	83.33%
CYP2C9 inhibition	-	0.5217	52.17%
CYP2C19 inhibition	+	0.6068	60.68%
CYP2D6 inhibition	-	0.8726	87.26%
CYP1A2 inhibition	+	0.6567	65.67%
CYP2C8 inhibition	-	0.7174	71.74%
CYP inhibitory promiscuity	+	0.5061	50.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5275	52.75%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.6509	65.09%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7549	75.49%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	-	0.6274	62.74%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4588	45.88%
Acute Oral Toxicity (c)	III	0.5845	58.45%
Estrogen receptor binding	-	0.7002	70.02%
Androgen receptor binding	-	0.6505	65.05%
Thyroid receptor binding	-	0.5477	54.77%
Glucocorticoid receptor binding	-	0.7207	72.07%
Aromatase binding	-	0.7130	71.30%
PPAR gamma	-	0.6135	61.35%
Honey bee toxicity	-	0.9055	90.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.28%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	84.53%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%

Plants that contains it

• Stephania delavayi

Cross-Links

• PubChem: 10466485
• NPASS: NPC269675
• LOTUS: LTS0203827
• wikiData: Q105385169