CID 163188497

Details

• Internal ID: 597c8e40-f651-42d3-81ce-14b2658f3f9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• SMILES (Canonical): CC1CC2C3C(C14CCC5(O4)CCC(O5)O)(CCC(=O)C3(C(=O)O2)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@@]14CC[C@@]5(O4)CC[C@H](O5)O)(CCC(=O)[C@@]3(C(=O)O2)C)C
• InChI: InChI=1S/C20H28O6/c1-11-10-12-15-17(2,6-4-13(21)18(15,3)16(23)24-12)20(11)9-8-19(26-20)7-5-14(22)25-19/h11-12,14-15,22H,4-10H2,1-3H3/t11-,12-,14+,15-,17+,18+,19+,20-/m1/s1
• InChI Key: YIBHQGQRCRBQAM-JLSIPVCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 6
• 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	+	0.9801	98.01%
Caco-2	+	0.5749	57.49%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7638	76.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.7880	78.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6321	63.21%
BSEP inhibitior	+	0.6212	62.12%
P-glycoprotein inhibitior	-	0.6598	65.98%
P-glycoprotein substrate	-	0.7089	70.89%
CYP3A4 substrate	+	0.6529	65.29%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.9172	91.72%
CYP2D6 inhibition	-	0.9780	97.80%
CYP1A2 inhibition	-	0.8526	85.26%
CYP2C8 inhibition	-	0.5913	59.13%
CYP inhibitory promiscuity	-	0.9886	98.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5448	54.48%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9731	97.31%
Skin irritation	+	0.5990	59.90%
Skin corrosion	-	0.7464	74.64%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7001	70.01%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6275	62.75%
skin sensitisation	-	0.8915	89.15%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.3307	33.07%
Estrogen receptor binding	+	0.8845	88.45%
Androgen receptor binding	+	0.6675	66.75%
Thyroid receptor binding	+	0.7258	72.58%
Glucocorticoid receptor binding	+	0.8581	85.81%
Aromatase binding	+	0.8791	87.91%
PPAR gamma	+	0.6888	68.88%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	93.14%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.20%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.87%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.33%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.41%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.77%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.40%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.29%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.24%	93.04%

Plants that contains it

• Leucas neufliseana

Cross-Links

• PubChem: 163188497
• LOTUS: LTS0105684
• wikiData: Q105348718