13-Hydroxymarasmene

Details

• Internal ID: 1fa1fe8d-759f-4e14-9c8c-060477d10862
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl)methanol
• SMILES (Canonical): CC1(CCCC23C1CC=C4C2C(OC4)OC3)CO
• SMILES (Isomeric): CC1(CCCC23C1CC=C4C2C(OC4)OC3)CO
• InChI: InChI=1S/C15H22O3/c1-14(8-16)5-2-6-15-9-18-13-12(15)10(7-17-13)3-4-11(14)15/h3,11-13,16H,2,4-9H2,1H3
• InChI Key: VNQZAZXRYYZGBO-UHFFFAOYSA-N
• Popularity: 0 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: 1.30
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEBI:174303
• DTXSID001103362
• (5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl)methanol
• 124869-09-6
• 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-5-methanol, 4,4a,5,6,7,8,10a,10b-octahydro-5-methyl-, [4aS-(4aalpha,5alpha,8aS*,10aalpha,10balpha)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.8636	86.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4755	47.55%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8538	85.38%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5423	54.23%
BSEP inhibitior	-	0.7864	78.64%
P-glycoprotein inhibitior	-	0.9370	93.70%
P-glycoprotein substrate	-	0.7717	77.17%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7733	77.33%
CYP3A4 inhibition	-	0.8171	81.71%
CYP2C9 inhibition	-	0.6384	63.84%
CYP2C19 inhibition	-	0.6046	60.46%
CYP2D6 inhibition	-	0.8579	85.79%
CYP1A2 inhibition	-	0.7281	72.81%
CYP2C8 inhibition	-	0.6368	63.68%
CYP inhibitory promiscuity	-	0.7339	73.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4945	49.45%
Eye corrosion	-	0.9646	96.46%
Eye irritation	-	0.7873	78.73%
Skin irritation	-	0.7778	77.78%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	+	0.5877	58.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.5396	53.96%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6726	67.26%
Acute Oral Toxicity (c)	III	0.5849	58.49%
Estrogen receptor binding	-	0.6693	66.93%
Androgen receptor binding	+	0.5767	57.67%
Thyroid receptor binding	+	0.5693	56.93%
Glucocorticoid receptor binding	-	0.6330	63.30%
Aromatase binding	-	0.6672	66.72%
PPAR gamma	-	0.6784	67.84%
Honey bee toxicity	-	0.8455	84.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	97.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.08%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.18%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.56%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	81.89%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%

Plants that contains it

• Schizanthus grahamii

Cross-Links

• PubChem: 14433050
• LOTUS: LTS0003649
• wikiData: Q105207898