CID 14706818

Details

• Internal ID: e79f4305-5f62-4cd5-a31a-16f8fb76d674
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• SMILES (Canonical): CC1CC2(CC3(CO2)C4CC3C(=C)C(C4)OC(=O)C)OC1=O
• SMILES (Isomeric): CC1CC2(CC3(CO2)C4CC3C(=C)C(C4)OC(=O)C)OC1=O
• InChI: InChI=1S/C17H22O5/c1-9-6-17(22-15(9)19)7-16(8-20-17)12-4-13(16)10(2)14(5-12)21-11(3)18/h9,12-14H,2,4-8H2,1,3H3
• InChI Key: HCLJMOPTDZVPLC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 5
• 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	+	0.9831	98.31%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7765	77.65%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6611	66.11%
P-glycoprotein inhibitior	-	0.8194	81.94%
P-glycoprotein substrate	-	0.6783	67.83%
CYP3A4 substrate	+	0.6113	61.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.6167	61.67%
CYP2C9 inhibition	-	0.7797	77.97%
CYP2C19 inhibition	-	0.7217	72.17%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7696	76.96%
CYP2C8 inhibition	-	0.7709	77.09%
CYP inhibitory promiscuity	-	0.7281	72.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4832	48.32%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.7720	77.20%
Skin irritation	-	0.6673	66.73%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5891	58.91%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6710	67.10%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6938	69.38%
Acute Oral Toxicity (c)	III	0.5856	58.56%
Estrogen receptor binding	+	0.7949	79.49%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	+	0.6583	65.83%
Glucocorticoid receptor binding	+	0.8124	81.24%
Aromatase binding	+	0.7136	71.36%
PPAR gamma	+	0.5935	59.35%
Honey bee toxicity	-	0.6641	66.41%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	97.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.11%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.96%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.10%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.35%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.11%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.08%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.08%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.50%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14706818
• LOTUS: LTS0230580
• wikiData: Q104167701