5'-Ethenyl-4,4,5',8a-tetramethyl-7-methylidenespiro[1,2,3,4a-tetrahydronaphthalene-8,2'-oxolane]

Details

• Internal ID: e1fa155e-2494-4108-bb09-3c75d2406679
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5'-ethenyl-4,4,5',8a-tetramethyl-7-methylidenespiro[1,2,3,4a-tetrahydronaphthalene-8,2'-oxolane]
• SMILES (Canonical): CC1(CCCC2(C1C=CC(=C)C23CCC(O3)(C)C=C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1C=CC(=C)C23CCC(O3)(C)C=C)C)C
• InChI: InChI=1S/C20H30O/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,9-10,16H,1-2,8,11-14H2,3-6H3
• InChI Key: SUQMNEGILGBIME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8334	83.34%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.3957	39.57%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.8562	85.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8835	88.35%
P-glycoprotein inhibitior	-	0.8824	88.24%
P-glycoprotein substrate	-	0.8524	85.24%
CYP3A4 substrate	+	0.5905	59.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7584	75.84%
CYP3A4 inhibition	-	0.7654	76.54%
CYP2C9 inhibition	-	0.6011	60.11%
CYP2C19 inhibition	+	0.7803	78.03%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6991	69.91%
CYP inhibitory promiscuity	-	0.5650	56.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5205	52.05%
Eye corrosion	-	0.9636	96.36%
Eye irritation	-	0.7630	76.30%
Skin irritation	-	0.6578	65.78%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7635	76.35%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.6885	68.85%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.8171	81.71%
Estrogen receptor binding	+	0.6628	66.28%
Androgen receptor binding	+	0.5715	57.15%
Thyroid receptor binding	+	0.6619	66.19%
Glucocorticoid receptor binding	-	0.4666	46.66%
Aromatase binding	+	0.5777	57.77%
PPAR gamma	-	0.5347	53.47%
Honey bee toxicity	-	0.7916	79.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	97.06%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.06%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.83%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.38%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.13%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%

Plants that contains it

• Haplopappus parvifolius

Cross-Links

• PubChem: 162954378
• LOTUS: LTS0010591
• wikiData: Q105261293