5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methylpent-2-en-1-ol

Details

• Internal ID: 05acdf66-34c5-418b-919b-82a48c97266b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids
• IUPAC Name: 5-(4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methylpent-2-en-1-ol
• SMILES (Canonical): CC(=CCCC1(CC2C1CCC3(C(O3)CCC2=C)C)C)CO
• SMILES (Isomeric): CC(=CCCC1(CC2C1CCC3(C(O3)CCC2=C)C)C)CO
• InChI: InChI=1S/C20H32O2/c1-14(13-21)6-5-10-19(3)12-16-15(2)7-8-18-20(4,22-18)11-9-17(16)19/h6,16-18,21H,2,5,7-13H2,1,3-4H3
• InChI Key: VCVYZWRQVJYDDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 2
• 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	+	0.9794	97.94%
Caco-2	+	0.7789	77.89%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5785	57.85%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7931	79.31%
P-glycoprotein inhibitior	-	0.7816	78.16%
P-glycoprotein substrate	-	0.6894	68.94%
CYP3A4 substrate	+	0.6567	65.67%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7556	75.56%
CYP3A4 inhibition	-	0.5166	51.66%
CYP2C9 inhibition	+	0.5516	55.16%
CYP2C19 inhibition	+	0.5478	54.78%
CYP2D6 inhibition	-	0.9024	90.24%
CYP1A2 inhibition	+	0.5772	57.72%
CYP2C8 inhibition	-	0.5599	55.99%
CYP inhibitory promiscuity	-	0.8217	82.17%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9342	93.42%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.6024	60.24%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.7340	73.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.6613	66.13%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5463	54.63%
skin sensitisation	+	0.5315	53.15%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7057	70.57%
Acute Oral Toxicity (c)	III	0.7668	76.68%
Estrogen receptor binding	+	0.6610	66.10%
Androgen receptor binding	+	0.5693	56.93%
Thyroid receptor binding	+	0.6938	69.38%
Glucocorticoid receptor binding	+	0.7687	76.87%
Aromatase binding	+	0.6356	63.56%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8573	85.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8001	80.01%

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	94.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.55%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.07%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.92%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.35%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.77%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	81.57%	99.43%
CHEMBL259	P32245	Melanocortin receptor 4	81.55%	95.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.41%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837708
• LOTUS: LTS0216156
• wikiData: Q105283992