5-Hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde

Details

• Internal ID: ecf4f414-2644-46c9-b0d9-7b3e82faef22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde
• SMILES (Canonical): CC1(CCC(=O)C(C12CCC(=CC2)C=O)(C)O)C
• SMILES (Isomeric): CC1(CCC(=O)C(C12CCC(=CC2)C=O)(C)O)C
• InChI: InChI=1S/C15H22O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,18H,5-9H2,1-3H3
• InChI Key: BYNRBVNOJKSHKI-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): 54.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8001	80.01%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8968	89.68%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.5621	56.21%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.9288	92.88%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.7642	76.42%
CYP2C9 inhibition	-	0.8587	85.87%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.9263	92.63%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9723	97.23%
Carcinogenicity (trinary)	Non-required	0.5834	58.34%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.6898	68.98%
Skin irritation	+	0.5985	59.85%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6371	63.71%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	+	0.5924	59.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5540	55.40%
Acute Oral Toxicity (c)	III	0.6421	64.21%
Estrogen receptor binding	-	0.6042	60.42%
Androgen receptor binding	+	0.5296	52.96%
Thyroid receptor binding	-	0.7172	71.72%
Glucocorticoid receptor binding	-	0.7072	70.72%
Aromatase binding	-	0.5352	53.52%
PPAR gamma	+	0.6499	64.99%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	95.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.98%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	88.31%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.02%	91.49%
CHEMBL4208	P20618	Proteasome component C5	81.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815210
• LOTUS: LTS0034841
• wikiData: Q103817137