Asperterreusine C

Details

• Internal ID: 39d052c8-ee71-4c9c-9ecd-34c9b5f1fdb1
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC(=C2)C=O)O
• SMILES (Isomeric): CC(C)([C@H]1CC2=C(O1)C=CC(=C2)C=O)O
• InChI: InChI=1S/C12H14O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,7,11,14H,6H2,1-2H3/t11-/m1/s1
• InChI Key: BJIMPBHILOPLBT-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL5175499
• CCG-208784

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5245	52.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8063	80.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9219	92.19%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	0.5939	59.39%
CYP2D6 substrate	-	0.6584	65.84%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.7778	77.78%
CYP2C19 inhibition	-	0.7656	76.56%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	+	0.6123	61.23%
CYP2C8 inhibition	-	0.8581	85.81%
CYP inhibitory promiscuity	-	0.7849	78.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8119	81.19%
Carcinogenicity (trinary)	Non-required	0.5282	52.82%
Eye corrosion	-	0.9337	93.37%
Eye irritation	+	0.7088	70.88%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.8432	84.32%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5847	58.47%
Micronuclear	-	0.6882	68.82%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7121	71.21%
Acute Oral Toxicity (c)	III	0.7757	77.57%
Estrogen receptor binding	-	0.5095	50.95%
Androgen receptor binding	-	0.7133	71.33%
Thyroid receptor binding	-	0.7721	77.21%
Glucocorticoid receptor binding	-	0.8293	82.93%
Aromatase binding	-	0.7124	71.24%
PPAR gamma	+	0.5348	53.48%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8260	82.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.24%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.79%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.22%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%

Plants that contains it

• Solandra grandiflora
• Zanthoxylum wutaiense

Cross-Links

• PubChem: 73438957
• LOTUS: LTS0225127
• wikiData: Q105268372