Inonoalliacane I

Details

• Internal ID: 619d2e90-3d27-4a1c-9b38-6d77aca750ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,3S,5S,6S,7R,10S)-5-hydroxy-6,9,9-trimethyl-4-oxo-3-(3-oxoprop-1-en-2-yl)-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-methylpropanoate
• InChI: InChI=1S/C19H26O6/c1-9(2)15(23)24-16-17(5,6)7-12-11(4)13(21)14(22)18(10(3)8-20)19(12,16)25-18/h8-9,11-13,16,21H,3,7H2,1-2,4-6H3/t11-,12+,13-,16-,18+,19+/m0/s1
• InChI Key: NOKWMZAICQVHSN-OZRKAEAYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9740	97.40%
Caco-2	-	0.6114	61.14%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5589	55.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.9034	90.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6679	66.79%
P-glycoprotein inhibitior	-	0.4812	48.12%
P-glycoprotein substrate	-	0.7742	77.42%
CYP3A4 substrate	+	0.6305	63.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.6687	66.87%
CYP2C9 inhibition	-	0.8043	80.43%
CYP2C19 inhibition	-	0.7371	73.71%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.7324	73.24%
CYP2C8 inhibition	-	0.8235	82.35%
CYP inhibitory promiscuity	-	0.8536	85.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5782	57.82%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8552	85.52%
Skin irritation	-	0.5886	58.86%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5621	56.21%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.6290	62.90%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7026	70.26%
Acute Oral Toxicity (c)	III	0.3418	34.18%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.7087	70.87%
Thyroid receptor binding	+	0.6330	63.30%
Glucocorticoid receptor binding	+	0.5454	54.54%
Aromatase binding	-	0.5202	52.02%
PPAR gamma	+	0.5825	58.25%
Honey bee toxicity	-	0.7181	71.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	91.04%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.47%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.25%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	85.05%	98.03%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.28%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.36%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.22%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590786
• LOTUS: LTS0146707
• wikiData: Q105182615