Ganocapenoid D

Details

• Internal ID: afff7d46-bf9c-4efc-bbec-66c904cee816
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-(2,5-dihydroxyphenyl)-4-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2H-furan-5-one
• SMILES (Canonical): CC(=CCCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O)CO
• SMILES (Isomeric): C/C(=C/CCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O)/CO
• InChI: InChI=1S/C16H18O5/c1-10(9-17)3-2-4-11-7-15(21-16(11)20)13-8-12(18)5-6-14(13)19/h3,5-8,15,17-19H,2,4,9H2,1H3/b10-3-
• InChI Key: FMWDHZPVFRVQMU-KMKOMSMNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	-	0.7552	75.52%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	-	0.5783	57.83%
OATP1B1 inhibitior	+	0.8682	86.82%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5929	59.29%
P-glycoprotein inhibitior	-	0.9422	94.22%
P-glycoprotein substrate	-	0.7201	72.01%
CYP3A4 substrate	+	0.5489	54.89%
CYP2C9 substrate	-	0.5930	59.30%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	+	0.5642	56.42%
CYP2C9 inhibition	-	0.6002	60.02%
CYP2C19 inhibition	-	0.5219	52.19%
CYP2D6 inhibition	-	0.8342	83.42%
CYP1A2 inhibition	+	0.7777	77.77%
CYP2C8 inhibition	-	0.6111	61.11%
CYP inhibitory promiscuity	+	0.7552	75.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.5195	51.95%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7232	72.32%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7496	74.96%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5881	58.81%
Acute Oral Toxicity (c)	III	0.4354	43.54%
Estrogen receptor binding	+	0.7386	73.86%
Androgen receptor binding	+	0.5528	55.28%
Thyroid receptor binding	+	0.5999	59.99%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.6984	69.84%
PPAR gamma	+	0.7587	75.87%
Honey bee toxicity	-	0.8707	87.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9973	99.73%

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	98.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.08%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.79%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.55%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.15%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682553
• LOTUS: LTS0138911
• wikiData: Q104998092