(+)-nigrosporione D

Details

• Internal ID: 91dbc35b-fbb4-462b-a979-15601853b9dd
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: (5S)-5-(hydroxymethyl)-3-methoxy-5-methyl-4-methylidenecyclopent-2-en-1-one
• SMILES (Canonical): CC1(C(=C)C(=CC1=O)OC)CO
• SMILES (Isomeric): C[C@]1(C(=C)C(=CC1=O)OC)CO
• InChI: InChI=1S/C9H12O3/c1-6-7(12-3)4-8(11)9(6,2)5-10/h4,10H,1,5H2,2-3H3/t9-/m1/s1
• InChI Key: IVWZSQCKWUPCTA-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8177	81.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9239	92.39%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.9479	94.79%
CYP3A4 substrate	-	0.5523	55.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.8928	89.28%
CYP2C19 inhibition	-	0.7630	76.30%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.7599	75.99%
CYP2C8 inhibition	-	0.9128	91.28%
CYP inhibitory promiscuity	-	0.8566	85.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.8878	88.78%
Eye irritation	+	0.9126	91.26%
Skin irritation	-	0.6446	64.46%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7987	79.87%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	+	0.5285	52.85%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7609	76.09%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	-	0.8300	83.00%
Androgen receptor binding	-	0.6893	68.93%
Thyroid receptor binding	-	0.7227	72.27%
Glucocorticoid receptor binding	-	0.8369	83.69%
Aromatase binding	-	0.8025	80.25%
PPAR gamma	-	0.7691	76.91%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7829	78.29%

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	95.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.83%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.09%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684214
• LOTUS: LTS0079784
• wikiData: Q105121366