8-Hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-ene-10-carbaldehyde

Details

• Internal ID: b5570f6b-0a89-4fd7-86f6-bcfb08753333
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-ene-10-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,9,11-12,14,17H,1,4-6,8H2,2-3H3
• InChI Key: DQVQLOWWWCINKG-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: 3.30
• Atomic LogP (AlogP): 2.88
• 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	+	0.9973	99.73%
Caco-2	+	0.7545	75.45%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4746	47.46%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8060	80.60%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.7036	70.36%
CYP3A4 substrate	+	0.5805	58.05%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.8175	81.75%
CYP2C9 inhibition	-	0.9466	94.66%
CYP2C19 inhibition	-	0.8894	88.94%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8401	84.01%
CYP2C8 inhibition	-	0.8042	80.42%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5230	52.30%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.9159	91.59%
Skin irritation	+	0.6893	68.93%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5520	55.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5121	51.21%
skin sensitisation	+	0.7711	77.11%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5522	55.22%
Acute Oral Toxicity (c)	III	0.8066	80.66%
Estrogen receptor binding	-	0.6601	66.01%
Androgen receptor binding	-	0.7445	74.45%
Thyroid receptor binding	-	0.6533	65.33%
Glucocorticoid receptor binding	-	0.5232	52.32%
Aromatase binding	+	0.5258	52.58%
PPAR gamma	-	0.7356	73.56%
Honey bee toxicity	-	0.7634	76.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9564	95.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.62%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.41%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.25%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.86%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.57%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.24%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.48%	100.00%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 74833587
• LOTUS: LTS0115482
• wikiData: Q104987213