1,5,13-Trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,8,13,14-tetrol

Details

• Internal ID: 8003fc50-d253-40a0-b3b2-fd391eae33fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,8,13,14-tetrol
• SMILES (Canonical): CC1CCC2(C13CC4(C(C2(COC(C3O)O4)C)(C)O)O)O
• SMILES (Isomeric): CC1CCC2(C13CC4(C(C2(COC(C3O)O4)C)(C)O)O)O
• InChI: InChI=1S/C15H24O6/c1-8-4-5-14(18)11(2)7-20-10-9(16)13(8,14)6-15(19,21-10)12(11,3)17/h8-10,16-19H,4-7H2,1-3H3
• InChI Key: NMVDVMIPBSSDSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₆
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.27
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6351	63.51%
Caco-2	-	0.7388	73.88%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5390	53.90%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9258	92.58%
P-glycoprotein inhibitior	-	0.9222	92.22%
P-glycoprotein substrate	-	0.7045	70.45%
CYP3A4 substrate	+	0.5888	58.88%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8076	80.76%
CYP3A4 inhibition	-	0.9679	96.79%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9086	90.86%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	-	0.8423	84.23%
CYP2C8 inhibition	-	0.8413	84.13%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.6129	61.29%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9144	91.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8899	88.99%
Acute Oral Toxicity (c)	I	0.3599	35.99%
Estrogen receptor binding	-	0.4815	48.15%
Androgen receptor binding	+	0.6734	67.34%
Thyroid receptor binding	+	0.5645	56.45%
Glucocorticoid receptor binding	-	0.5680	56.80%
Aromatase binding	+	0.6497	64.97%
PPAR gamma	-	0.6072	60.72%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8408	84.08%

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	93.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.32%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.19%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.76%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.70%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.37%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.15%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.04%	97.09%

Plants that contains it

• Illicium parviflorum

Cross-Links

• PubChem: 73804826
• LOTUS: LTS0028715
• wikiData: Q105181980