(1S,7R,10S)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undeca-3,5-diene-4-carbaldehyde

Details

• Internal ID: 7fa22a5f-45b8-40d7-ab62-b6019e59ab99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,7R,10S)-7-methyl-10-propan-2-yl-11-oxatricyclo[5.4.0.01,10]undeca-3,5-diene-4-carbaldehyde
• SMILES (Canonical): CC(C)C12CCC3(C1(O2)CC=C(C=C3)C=O)C
• SMILES (Isomeric): CC(C)[C@@]12CC[C@]3([C@@]1(O2)CC=C(C=C3)C=O)C
• InChI: InChI=1S/C15H20O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4-6,10-11H,7-9H2,1-3H3/t13-,14-,15-/m0/s1
• InChI Key: GHUAFOWOMHKWSH-KKUMJFAQSA-N
• Popularity: 0 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): 29.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.04
• 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	+	0.9051	90.51%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4131	41.31%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8671	86.71%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.8730	87.30%
CYP3A4 substrate	+	0.5306	53.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
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	-	0.8642	86.42%
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	-	0.6982	69.82%
Skin irritation	-	0.5146	51.46%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5492	54.92%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5084	50.84%
skin sensitisation	+	0.6724	67.24%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7177	71.77%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.6771	67.71%
Androgen receptor binding	+	0.6216	62.16%
Thyroid receptor binding	-	0.6563	65.63%
Glucocorticoid receptor binding	-	0.7061	70.61%
Aromatase binding	-	0.5679	56.79%
PPAR gamma	-	0.5691	56.91%
Honey bee toxicity	-	0.8895	88.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.50%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.77%	89.00%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 101617542
• LOTUS: LTS0015233
• wikiData: Q105008721