Trichosorbicillin D

Details

• Internal ID: 1d5a5e06-8cc3-4403-829a-1bd097939039
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone
• SMILES (Canonical): CC1=C(C=CC(=C1O)C(=O)CC2CCC(O2)C(C)O)O
• SMILES (Isomeric): CC1=C(C=CC(=C1O)C(=O)C[C@@H]2CCC(O2)[C@H](C)O)O
• InChI: InChI=1S/C15H20O5/c1-8-12(17)5-4-11(15(8)19)13(18)7-10-3-6-14(20-10)9(2)16/h4-5,9-10,14,16-17,19H,3,6-7H2,1-2H3/t9-,10-,14?/m0/s1
• InChI Key: YJWOQRZCUZROJC-SRQCHHPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9279	92.79%
Caco-2	+	0.6051	60.51%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8569	85.69%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8287	82.87%
BSEP inhibitior	-	0.9242	92.42%
P-glycoprotein inhibitior	-	0.9516	95.16%
P-glycoprotein substrate	-	0.7123	71.23%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8038	80.38%
CYP3A4 inhibition	+	0.5763	57.63%
CYP2C9 inhibition	-	0.6443	64.43%
CYP2C19 inhibition	+	0.5093	50.93%
CYP2D6 inhibition	-	0.8645	86.45%
CYP1A2 inhibition	+	0.6246	62.46%
CYP2C8 inhibition	-	0.8351	83.51%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7093	70.93%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.9358	93.58%
Skin irritation	-	0.6202	62.02%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	-	0.7344	73.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8213	82.13%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	-	0.5800	58.00%
skin sensitisation	-	0.7012	70.12%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5475	54.75%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7749	77.49%
Acute Oral Toxicity (c)	III	0.6101	61.01%
Estrogen receptor binding	+	0.7184	71.84%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	+	0.6442	64.42%
Aromatase binding	+	0.5236	52.36%
PPAR gamma	+	0.8708	87.08%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8356	83.56%
Fish aquatic toxicity	+	0.9492	94.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.64%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.91%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.42%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.89%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.61%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.19%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720831
• LOTUS: LTS0249542
• wikiData: Q105349522