Baimuxinal

Details

• Internal ID: 40b31877-c73c-4b18-a376-05bcc309c1f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde
• SMILES (Canonical): CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O
• SMILES (Isomeric): CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O
• InChI: InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3
• InChI Key: OKBGEROEGQDLFK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 86408-21-1
• Spiro(4.5)dec-6-ene-6-carboxaldehyde, 2-(1-hydroxy-1-methylethyl)-10-methyl-
• DTXSID501006812
• 2-(2-HYDROXYPROPAN-2-YL)-10-METHYLSPIRO[4.5]DEC-6-ENE-6-CARBALDEHYDE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8509	85.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5654	56.54%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.8262	82.62%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7297	72.97%
P-glycoprotein inhibitior	-	0.9374	93.74%
P-glycoprotein substrate	-	0.8523	85.23%
CYP3A4 substrate	+	0.5275	52.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.8636	86.36%
CYP2C9 inhibition	-	0.5569	55.69%
CYP2C19 inhibition	-	0.6300	63.00%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8056	80.56%
CYP2C8 inhibition	-	0.5930	59.30%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5528	55.28%
Eye corrosion	-	0.9591	95.91%
Eye irritation	-	0.7345	73.45%
Skin irritation	+	0.6886	68.86%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6415	64.15%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5820	58.20%
skin sensitisation	+	0.8259	82.59%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6397	63.97%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	-	0.7703	77.03%
Androgen receptor binding	-	0.8098	80.98%
Thyroid receptor binding	-	0.4904	49.04%
Glucocorticoid receptor binding	-	0.5802	58.02%
Aromatase binding	-	0.7049	70.49%
PPAR gamma	-	0.7417	74.17%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.05%	96.43%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.03%	94.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.89%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.66%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.13%	93.40%

Plants that contains it

• Aquilaria malaccensis
• Aquilaria sinensis

Cross-Links

• PubChem: 135215
• NPASS: NPC23851
• LOTUS: LTS0100581
• wikiData: Q83002636