CID 15431310

Details

• Internal ID: addc9404-50d0-44da-a4ab-8c03197474dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• SMILES (Canonical): CC(=O)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O
• InChI: InChI=1S/C15H22O4/c1-10(16)6-7-13-14(3,4)8-12(19-11(2)17)9-15(13,5)18/h6,12,18H,8-9H2,1-5H3/t7?,12-,15+/m0/s1
• InChI Key: OLSFSBZBHVQLQE-ULFJVPDTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	+	0.6619	66.19%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8428	84.28%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5411	54.11%
P-glycoprotein inhibitior	-	0.9338	93.38%
P-glycoprotein substrate	-	0.8640	86.40%
CYP3A4 substrate	+	0.5532	55.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.9027	90.27%
CYP2C9 inhibition	-	0.8234	82.34%
CYP2C19 inhibition	-	0.6724	67.24%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.9149	91.49%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7399	73.99%
Carcinogenicity (trinary)	Non-required	0.5890	58.90%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.5443	54.43%
Skin irritation	-	0.5764	57.64%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7003	70.03%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	+	0.5667	56.67%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.4851	48.51%
Estrogen receptor binding	-	0.6781	67.81%
Androgen receptor binding	-	0.5267	52.67%
Thyroid receptor binding	-	0.4876	48.76%
Glucocorticoid receptor binding	-	0.6814	68.14%
Aromatase binding	-	0.7266	72.66%
PPAR gamma	-	0.8157	81.57%
Honey bee toxicity	-	0.7168	71.68%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.76%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.96%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.04%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.14%	97.53%

Plants that contains it

• Edgeworthia chrysantha

Cross-Links

• PubChem: 15431310
• LOTUS: LTS0087040
• wikiData: Q105194112