2-Hydroxy-1,6,10-trimethyl-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one

Details

• Internal ID: 42c47d13-960c-47ad-9c5f-7de616918b74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2-hydroxy-1,6,10-trimethyl-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one
• SMILES (Canonical): CC1CCCC2(C(C3C(CC1O2)C(C(=O)O3)C)O)C
• SMILES (Isomeric): CC1CCCC2(C(C3C(CC1O2)C(C(=O)O3)C)O)C
• InChI: InChI=1S/C15H24O4/c1-8-5-4-6-15(3)13(16)12-10(7-11(8)19-15)9(2)14(17)18-12/h8-13,16H,4-7H2,1-3H3
• InChI Key: YFQRESLNQCVIHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9526	95.26%
Caco-2	+	0.7119	71.19%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6558	65.58%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.8778	87.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.9426	94.26%
P-glycoprotein inhibitior	-	0.9250	92.50%
P-glycoprotein substrate	-	0.8450	84.50%
CYP3A4 substrate	+	0.6244	62.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.8466	84.66%
CYP2C19 inhibition	-	0.7759	77.59%
CYP2D6 inhibition	-	0.9685	96.85%
CYP1A2 inhibition	+	0.6042	60.42%
CYP2C8 inhibition	-	0.8719	87.19%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9556	95.56%
Skin irritation	-	0.5316	53.16%
Skin corrosion	-	0.8404	84.04%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7442	74.42%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.8623	86.23%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4902	49.02%
Acute Oral Toxicity (c)	III	0.4188	41.88%
Estrogen receptor binding	+	0.5427	54.27%
Androgen receptor binding	-	0.5644	56.44%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.7126	71.26%
Aromatase binding	-	0.6046	60.46%
PPAR gamma	-	0.5831	58.31%
Honey bee toxicity	-	0.8323	83.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8981	89.81%

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	94.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.92%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.67%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.94%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	82.78%	97.05%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.13%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.28%	96.61%

Plants that contains it

• Cyathocline lutea

Cross-Links

• PubChem: 163034562
• LOTUS: LTS0139796
• wikiData: Q105347751