6-Hydroxy-5-methylidene-8-prop-1-en-2-ylcyclodecene-1-carbaldehyde

Details

• Internal ID: c5d1d90d-b40a-4493-a866-6461198a8864
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 6-hydroxy-5-methylidene-8-prop-1-en-2-ylcyclodecene-1-carbaldehyde
• SMILES (Canonical): CC(=C)C1CCC(=CCCC(=C)C(C1)O)C=O
• SMILES (Isomeric): CC(=C)C1CCC(=CCCC(=C)C(C1)O)C=O
• InChI: InChI=1S/C15H22O2/c1-11(2)14-8-7-13(10-16)6-4-5-12(3)15(17)9-14/h6,10,14-15,17H,1,3-5,7-9H2,2H3
• InChI Key: BXRKDZYURAWVMC-UHFFFAOYSA-N
• Popularity: 0 references 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): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6097	60.97%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7568	75.68%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7274	72.74%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8495	84.95%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.8742	87.42%
CYP2C9 inhibition	-	0.9322	93.22%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.7636	76.36%
CYP2C8 inhibition	-	0.8148	81.48%
CYP inhibitory promiscuity	-	0.9196	91.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.8492	84.92%
Eye irritation	+	0.5703	57.03%
Skin irritation	+	0.5743	57.43%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6894	68.94%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5508	55.08%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6385	63.85%
Acute Oral Toxicity (c)	III	0.7332	73.32%
Estrogen receptor binding	-	0.6435	64.35%
Androgen receptor binding	-	0.7155	71.55%
Thyroid receptor binding	-	0.7524	75.24%
Glucocorticoid receptor binding	+	0.5425	54.25%
Aromatase binding	-	0.6846	68.46%
PPAR gamma	-	0.5492	54.92%
Honey bee toxicity	-	0.8811	88.11%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9260	92.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.89%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.41%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	90.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.67%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.08%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.48%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.47%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%

Plants that contains it

• Leitneria floridana

Cross-Links

• PubChem: 85107150
• LOTUS: LTS0044606
• wikiData: Q104948201