CID 101683950

Details

• Internal ID: 5d346bcb-99ca-4fb2-ad86-03897c025060
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• SMILES (Canonical): CC1(CC(CC2(C1C(CC(=C)C23CCC4(CC(=O)OC4)OO3)O)C)O)CO
• SMILES (Isomeric): C[C@@]1(C[C@@H](C[C@]2([C@H]1[C@H](CC(=C)[C@]23CC[C@@]4(CC(=O)OC4)OO3)O)C)O)CO
• InChI: InChI=1S/C20H30O7/c1-12-6-14(23)16-17(2,10-21)7-13(22)8-18(16,3)20(12)5-4-19(26-27-20)9-15(24)25-11-19/h13-14,16,21-23H,1,4-11H2,2-3H3/t13-,14-,16-,17+,18-,19-,20+/m0/s1
• InChI Key: QTTVMNCLQMYBFN-GMEBVZIWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.19915329 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9431	94.31%
Caco-2	-	0.6426	64.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7029	70.29%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5522	55.22%
BSEP inhibitior	+	0.6002	60.02%
P-glycoprotein inhibitior	-	0.8287	82.87%
P-glycoprotein substrate	-	0.5932	59.32%
CYP3A4 substrate	+	0.6598	65.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	-	0.8803	88.03%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.8591	85.91%
CYP2C8 inhibition	-	0.5715	57.15%
CYP inhibitory promiscuity	-	0.9446	94.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5096	50.96%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8909	89.09%
Skin irritation	-	0.5678	56.78%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6702	67.02%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5738	57.38%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7145	71.45%
Acute Oral Toxicity (c)	III	0.4631	46.31%
Estrogen receptor binding	+	0.6602	66.02%
Androgen receptor binding	+	0.6775	67.75%
Thyroid receptor binding	+	0.5500	55.00%
Glucocorticoid receptor binding	+	0.7714	77.14%
Aromatase binding	+	0.8026	80.26%
PPAR gamma	-	0.5395	53.95%
Honey bee toxicity	-	0.7868	78.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	96.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.50%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	84.38%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.20%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.63%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.33%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101683950
• LOTUS: LTS0201159
• wikiData: Q105227920