5,8-Dimethyl-1-methylidene-4,5-dihydrobenzo[e][1]benzofuran-3a,9b-diol

Details

• Internal ID: ca144924-e1d9-48a8-8402-49421da3a6e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5,8-dimethyl-1-methylidene-4,5-dihydrobenzo[e][1]benzofuran-3a,9b-diol
• InChI: InChI=1S/C15H18O3/c1-9-4-5-12-10(2)7-14(16)15(17,13(12)6-9)11(3)8-18-14/h4-6,10,16-17H,3,7-8H2,1-2H3
• InChI Key: KJHFPNBMMGJHEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.5960	59.60%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8288	82.88%
P-glycoprotein inhibitior	-	0.9458	94.58%
P-glycoprotein substrate	-	0.6574	65.74%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.7836	78.36%
CYP3A4 inhibition	-	0.7654	76.54%
CYP2C9 inhibition	-	0.7174	71.74%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8537	85.37%
CYP1A2 inhibition	-	0.6232	62.32%
CYP2C8 inhibition	-	0.7443	74.43%
CYP inhibitory promiscuity	-	0.7382	73.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5029	50.29%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.5435	54.35%
Skin irritation	-	0.7090	70.90%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7430	74.30%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.4123	41.23%
Estrogen receptor binding	+	0.6117	61.17%
Androgen receptor binding	+	0.6585	65.85%
Thyroid receptor binding	+	0.6055	60.55%
Glucocorticoid receptor binding	-	0.6273	62.73%
Aromatase binding	-	0.5846	58.46%
PPAR gamma	-	0.5635	56.35%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	95.35%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.90%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.01%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.37%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	82.51%	93.18%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.43%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035431
• LOTUS: LTS0015054
• wikiData: Q105141837