Trichosorbicillin B

Details

• Internal ID: 3c07d9b1-aa2f-49cc-a2d8-9e3b7fa86708
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-hydroxy-2-[(E)-3-hydroxyprop-1-enyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=CC2=C(C(=C1O)C)OC(CC2=O)C=CCO
• SMILES (Isomeric): CC1=CC2=C(C(=C1O)C)OC(CC2=O)/C=C/CO
• InChI: InChI=1S/C14H16O4/c1-8-6-11-12(16)7-10(4-3-5-15)18-14(11)9(2)13(8)17/h3-4,6,10,15,17H,5,7H2,1-2H3/b4-3+
• InChI Key: DWJFKBPKZCZRDV-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 4
• 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	+	0.9868	98.68%
Caco-2	+	0.5350	53.50%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8142	81.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8102	81.02%
P-glycoprotein inhibitior	-	0.9633	96.33%
P-glycoprotein substrate	-	0.8122	81.22%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7725	77.25%
CYP3A4 inhibition	+	0.5802	58.02%
CYP2C9 inhibition	-	0.6427	64.27%
CYP2C19 inhibition	+	0.6456	64.56%
CYP2D6 inhibition	-	0.8311	83.11%
CYP1A2 inhibition	+	0.7544	75.44%
CYP2C8 inhibition	-	0.7214	72.14%
CYP inhibitory promiscuity	+	0.6875	68.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.7460	74.60%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.7639	76.39%
Skin irritation	-	0.7708	77.08%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8028	80.28%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6785	67.85%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6424	64.24%
Acute Oral Toxicity (c)	III	0.4924	49.24%
Estrogen receptor binding	+	0.5856	58.56%
Androgen receptor binding	+	0.5282	52.82%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	+	0.8523	85.23%
Aromatase binding	-	0.5852	58.52%
PPAR gamma	+	0.7669	76.69%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8753	87.53%

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	95.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.27%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.11%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	80.39%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.12%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720844
• LOTUS: LTS0005526
• wikiData: Q104990566