Trematosphone B

Details

• Internal ID: 578e0fc6-58a2-45bd-b2e7-b386a1088f18
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,4aS,5aS,6S)-4,4a,5a,6-tetrahydroxy-1,9-dimethoxy-2,4,6,8-tetramethyldibenzofuran-3,7-dione
• InChI: InChI=1S/C18H22O9/c1-7-11(25-5)9-10-12(26-6)8(2)14(20)16(4,22)18(10,24)27-17(9,23)15(3,21)13(7)19/h21-24H,1-6H3/t15-,16-,17-,18-/m0/s1
• InChI Key: PVZOTTYTXOMNTA-XSLAGTTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₉
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.12638228 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9482	94.82%
Caco-2	-	0.6836	68.36%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6572	65.72%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8443	84.43%
P-glycoprotein inhibitior	-	0.6941	69.41%
P-glycoprotein substrate	-	0.9686	96.86%
CYP3A4 substrate	-	0.5225	52.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.7948	79.48%
CYP2C9 inhibition	-	0.8613	86.13%
CYP2C19 inhibition	-	0.9103	91.03%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8210	82.10%
CYP2C8 inhibition	-	0.8986	89.86%
CYP inhibitory promiscuity	-	0.6453	64.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Danger	0.6030	60.30%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.5224	52.24%
Skin irritation	-	0.6252	62.52%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7211	72.11%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7203	72.03%
Acute Oral Toxicity (c)	III	0.4406	44.06%
Estrogen receptor binding	+	0.8683	86.83%
Androgen receptor binding	+	0.6371	63.71%
Thyroid receptor binding	+	0.5903	59.03%
Glucocorticoid receptor binding	+	0.6129	61.29%
Aromatase binding	+	0.6263	62.63%
PPAR gamma	+	0.6488	64.88%
Honey bee toxicity	-	0.8492	84.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9385	93.85%

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	93.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.76%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.10%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.69%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683183
• LOTUS: LTS0162920
• wikiData: Q105215686