(5'-ethenyl-3-formyl-4a,5',8,8-tetramethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-4,2'-oxolane]-1-yl) acetate

Details

• Internal ID: 278eafe0-447c-4b2f-91a1-3814aa726522
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (5'-ethenyl-3-formyl-4a,5',8,8-tetramethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-4,2'-oxolane]-1-yl) acetate
• InChI: InChI=1S/C22H32O4/c1-7-20(5)11-12-22(26-20)16(14-23)13-17(25-15(2)24)18-19(3,4)9-8-10-21(18,22)6/h7,13-14,17-18H,1,8-12H2,2-6H3
• InChI Key: KIFHEGOOWBXPAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7095	70.95%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6834	68.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7508	75.08%
OATP1B3 inhibitior	-	0.4555	45.55%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6681	66.81%
P-glycoprotein inhibitior	-	0.5115	51.15%
P-glycoprotein substrate	-	0.7838	78.38%
CYP3A4 substrate	+	0.6397	63.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.6249	62.49%
CYP2C9 inhibition	-	0.7187	71.87%
CYP2C19 inhibition	-	0.6150	61.50%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.6557	65.57%
CYP2C8 inhibition	+	0.5182	51.82%
CYP inhibitory promiscuity	-	0.8479	84.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5979	59.79%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.5658	56.58%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7577	75.77%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	-	0.6690	66.90%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.5919	59.19%
Estrogen receptor binding	+	0.7677	76.77%
Androgen receptor binding	+	0.6202	62.02%
Thyroid receptor binding	+	0.7315	73.15%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	+	0.7333	73.33%
PPAR gamma	+	0.6765	67.65%
Honey bee toxicity	-	0.8036	80.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.64%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.06%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.66%	100.00%
CHEMBL5028	O14672	ADAM10	81.83%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.14%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.06%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%

Plants that contains it

• Haplopappus parvifolius

Cross-Links

• PubChem: 163000091
• LOTUS: LTS0230325
• wikiData: Q105141471