5,14-Dihydroxy-2,11-dioxatricyclo[12.4.0.05,10]octadeca-6,15-diene-8,17-dione

Details

• Internal ID: 986567c6-5cd5-48f7-921a-6e2963fcba92
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 5,14-dihydroxy-2,11-dioxatricyclo[12.4.0.05,10]octadeca-6,15-diene-8,17-dione
• SMILES (Canonical): C1COC2CC(=O)C=CC2(CCOC3C1(C=CC(=O)C3)O)O
• SMILES (Isomeric): C1COC2CC(=O)C=CC2(CCOC3C1(C=CC(=O)C3)O)O
• InChI: InChI=1S/C16H20O6/c17-11-1-3-15(19)5-7-22-14-10-12(18)2-4-16(14,20)6-8-21-13(15)9-11/h1-4,13-14,19-20H,5-10H2
• InChI Key: CLHSTVDCPKSBRC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9412	94.12%
Caco-2	-	0.7031	70.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8247	82.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9552	95.52%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7470	74.70%
P-glycoprotein inhibitior	-	0.7840	78.40%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.5285	52.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.9266	92.66%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	-	0.9695	96.95%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5084	50.84%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.6690	66.90%
Skin irritation	-	0.8123	81.23%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5769	57.69%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6704	67.04%
skin sensitisation	-	0.8728	87.28%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5513	55.13%
Acute Oral Toxicity (c)	III	0.4649	46.49%
Estrogen receptor binding	+	0.8729	87.29%
Androgen receptor binding	-	0.5511	55.11%
Thyroid receptor binding	-	0.5219	52.19%
Glucocorticoid receptor binding	+	0.5903	59.03%
Aromatase binding	-	0.6169	61.69%
PPAR gamma	+	0.5909	59.09%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.3965	39.65%

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	95.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.12%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%

Plants that contains it

• Clerodendrum bungei

Cross-Links

• PubChem: 74941939
• LOTUS: LTS0133361
• wikiData: Q104963452