3beta-Dihydroxymarasmene

Details

• Internal ID: b584ec8d-2f4b-4e5e-b5bb-dac4ddcc1419
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-ol
• InChI: InChI=1S/C15H22O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10-13,16H,4-8H2,1-2H3
• InChI Key: DJJQAEJJUDCQHY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 3b-Hydroxymarasmene
• 3beta-Hydroxymarasmene
• CHEBI:174302
• DTXSID701103987
• 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-ol
• 124869-08-5
• 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-6-ol, 4,4a,5,6,7,8,10a,10b-octahydro-5,5-dimethyl-, [4aS-(4aalpha,6beta,8aS*,10aalpha,10balpha)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8313	83.13%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8182	81.82%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8165	81.65%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.8877	88.77%
CYP2C19 inhibition	-	0.8004	80.04%
CYP2D6 inhibition	-	0.8895	88.95%
CYP1A2 inhibition	-	0.8732	87.32%
CYP2C8 inhibition	-	0.7310	73.10%
CYP inhibitory promiscuity	-	0.8865	88.65%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4734	47.34%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8936	89.36%
Skin irritation	-	0.6917	69.17%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5223	52.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4743	47.43%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5541	55.41%
skin sensitisation	-	0.7395	73.95%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4498	44.98%
Acute Oral Toxicity (c)	III	0.5174	51.74%
Estrogen receptor binding	-	0.7174	71.74%
Androgen receptor binding	+	0.5320	53.20%
Thyroid receptor binding	+	0.5899	58.99%
Glucocorticoid receptor binding	-	0.6718	67.18%
Aromatase binding	-	0.7944	79.44%
PPAR gamma	-	0.5331	53.31%
Honey bee toxicity	-	0.8389	83.89%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9633	96.33%

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	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.87%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.64%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.15%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.15%	94.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.89%	90.24%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14433038
• LOTUS: LTS0163820
• wikiData: Q104982315