Trematosphone A

Details

• Internal ID: b2574387-b3b7-45fa-8d6f-0b2ce1facca3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1S,2R,4S,8R,9R,10R,12S)-9,12-dihydroxy-2,7-dimethoxy-1,4,8,12-tetramethyl-3-oxatetracyclo[6.5.0.02,10.04,9]tridec-6-ene-5,11,13-trione
• SMILES (Canonical): CC12C(=CC(=O)C3(C1(C4C(=O)C(C(=O)C2(C4(O3)OC)C)(C)O)O)C)OC
• SMILES (Isomeric): C[C@]12C(=CC(=O)[C@@]3([C@]1([C@@H]4C(=O)[C@](C(=O)[C@]2([C@@]4(O3)OC)C)(C)O)O)C)OC
• InChI: InChI=1S/C18H22O8/c1-13(22)11(20)10-17(23)14(2)9(24-5)7-8(19)16(17,4)26-18(10,25-6)15(14,3)12(13)21/h7,10,22-23H,1-6H3/t10-,13-,14+,15+,16+,17+,18+/m0/s1
• InChI Key: HNQLWQXHOUZHRB-AAPQROMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₈
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	-	0.5959	59.59%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6323	63.23%
P-glycoprotein inhibitior	-	0.7211	72.11%
P-glycoprotein substrate	-	0.8110	81.10%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.7020	70.20%
CYP2C9 inhibition	-	0.9546	95.46%
CYP2C19 inhibition	-	0.8664	86.64%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8955	89.55%
CYP2C8 inhibition	-	0.7982	79.82%
CYP inhibitory promiscuity	-	0.7352	73.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5436	54.36%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.8295	82.95%
Skin irritation	-	0.6599	65.99%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	+	0.6363	63.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7193	71.93%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5629	56.29%
skin sensitisation	-	0.8166	81.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6916	69.16%
Acute Oral Toxicity (c)	III	0.3326	33.26%
Estrogen receptor binding	+	0.7929	79.29%
Androgen receptor binding	+	0.7536	75.36%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.5603	56.03%
Aromatase binding	+	0.6238	62.38%
PPAR gamma	+	0.6296	62.96%
Honey bee toxicity	-	0.8578	85.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8800	88.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.29%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.36%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL1871	P10275	Androgen Receptor	83.25%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683182
• LOTUS: LTS0264851
• wikiData: Q105031023