11-Hydroxy-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadec-5-ene-9,15-dione

Details

• Internal ID: 6af32531-f55c-4731-bfb9-4723c3a6413e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 11-hydroxy-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadec-5-ene-9,15-dione
• SMILES (Canonical): CC1C(=O)OC23C1(C4C5C(O5)(CCC(O2)C(=C3)C)C(=O)O4)O
• SMILES (Isomeric): CC1C(=O)OC23C1(C4C5C(O5)(CCC(O2)C(=C3)C)C(=O)O4)O
• InChI: InChI=1S/C15H16O7/c1-6-5-14-15(18,7(2)11(16)22-14)10-9-13(21-9,12(17)19-10)4-3-8(6)20-14/h5,7-10,18H,3-4H2,1-2H3
• InChI Key: WTSGWJZVXIMOJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.60 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 7
• 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	+	0.9658	96.58%
Caco-2	+	0.5509	55.09%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8021	80.21%
BSEP inhibitior	-	0.8543	85.43%
P-glycoprotein inhibitior	-	0.8522	85.22%
P-glycoprotein substrate	-	0.6911	69.11%
CYP3A4 substrate	+	0.6286	62.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.7675	76.75%
CYP2C9 inhibition	-	0.9413	94.13%
CYP2C19 inhibition	-	0.9432	94.32%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.7199	71.99%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	-	0.9631	96.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4589	45.89%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.9198	91.98%
Skin irritation	+	0.5093	50.93%
Skin corrosion	-	0.5721	57.21%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8559	85.59%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7308	73.08%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.8353	83.53%
Acute Oral Toxicity (c)	III	0.4622	46.22%
Estrogen receptor binding	+	0.7742	77.42%
Androgen receptor binding	+	0.6372	63.72%
Thyroid receptor binding	+	0.5996	59.96%
Glucocorticoid receptor binding	+	0.6723	67.23%
Aromatase binding	+	0.5294	52.94%
PPAR gamma	+	0.5576	55.76%
Honey bee toxicity	-	0.8913	89.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7372	73.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.80%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.78%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.22%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.19%	96.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.25%	85.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%

Plants that contains it

• Neolitsea aciculata

Cross-Links

• PubChem: 163192612
• LOTUS: LTS0146423
• wikiData: Q105312770