(1R,7S,10R)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undec-4-ene-4-carbaldehyde

Details

• Internal ID: 313ea466-714d-4981-b07e-0b720a630bec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,7S,10R)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undec-4-ene-4-carbaldehyde
• SMILES (Canonical): CC(C)C12CCC3(C1(O2)CCC(=CC3)C=O)C
• SMILES (Isomeric): CC(C)[C@]12CC[C@@]3([C@]1(O2)CCC(=CC3)C=O)C
• InChI: InChI=1S/C15H22O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4,10-11H,5-9H2,1-3H3/t13-,14-,15-/m1/s1
• InChI Key: ADQAOLOAIMXAQN-RBSFLKMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4131	41.31%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8077	80.77%
P-glycoprotein inhibitior	-	0.9370	93.70%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.8592	85.92%
CYP2C9 inhibition	-	0.5608	56.08%
CYP2C19 inhibition	+	0.5471	54.71%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	+	0.5951	59.51%
CYP2C8 inhibition	-	0.8693	86.93%
CYP inhibitory promiscuity	-	0.8393	83.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6242	62.42%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.5237	52.37%
Skin irritation	-	0.5146	51.46%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5030	50.30%
skin sensitisation	+	0.6724	67.24%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7845	78.45%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.6568	65.68%
Androgen receptor binding	+	0.6549	65.49%
Thyroid receptor binding	-	0.6899	68.99%
Glucocorticoid receptor binding	-	0.5891	58.91%
Aromatase binding	+	0.5911	59.11%
PPAR gamma	-	0.7145	71.45%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9195	91.95%

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	93.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.29%	98.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.11%	98.95%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 162854128
• LOTUS: LTS0183613
• wikiData: Q104909740