4,4,9-Trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo[7.3.1.17,11.01,6]tetradecane-3,12,14-triol

Details

• Internal ID: 78d32461-531b-4da9-8e22-ce4604f0ba53
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ortho esters
• IUPAC Name: 4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo[7.3.1.17,11.01,6]tetradecane-3,12,14-triol
• SMILES (Canonical): CC(=C)C#CC1(C2C(C34CC(C(OC3C1OC(O2)(O4)C)(C)C)O)O)O
• SMILES (Isomeric): CC(=C)C#CC1(C2C(C34CC(C(OC3C1OC(O2)(O4)C)(C)C)O)O)O
• InChI: InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3
• InChI Key: MJQXSOWPXAGTAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₇
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.15220310 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.17
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9416	94.16%
Caco-2	-	0.6815	68.15%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4873	48.73%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9184	91.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8726	87.26%
P-glycoprotein inhibitior	-	0.8195	81.95%
P-glycoprotein substrate	-	0.7510	75.10%
CYP3A4 substrate	+	0.5943	59.43%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.7534	75.34%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.8040	80.40%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8493	84.93%
CYP2C8 inhibition	+	0.4507	45.07%
CYP inhibitory promiscuity	-	0.8636	86.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5274	52.74%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9601	96.01%
Skin irritation	-	0.6622	66.22%
Skin corrosion	-	0.9053	90.53%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5657	56.57%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.7121	71.21%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.8413	84.13%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.8209	82.09%
Androgen receptor binding	+	0.6382	63.82%
Thyroid receptor binding	+	0.7906	79.06%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	+	0.7570	75.70%
PPAR gamma	+	0.7808	78.08%
Honey bee toxicity	-	0.8384	83.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5068	50.68%
Fish aquatic toxicity	+	0.9194	91.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.13%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.76%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.17%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.61%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.08%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.49%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162994879
• LOTUS: LTS0225855
• wikiData: Q104171762