Ganocapenoid C

Details

• Internal ID: 54b83068-d8ca-4ab6-84c8-edfe6de0884d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-1-benzofuran-5,6-diol
• SMILES (Canonical): CC(=CCCC(CO)C1=CC2=CC(=C(C=C2O1)O)O)CO
• SMILES (Isomeric): C/C(=C/CC[C@H](CO)C1=CC2=CC(=C(C=C2O1)O)O)/CO
• InChI: InChI=1S/C16H20O5/c1-10(8-17)3-2-4-11(9-18)15-6-12-5-13(19)14(20)7-16(12)21-15/h3,5-7,11,17-20H,2,4,8-9H2,1H3/b10-3-/t11-/m1/s1
• InChI Key: WWYMCCWATZXJLO-LBQOUHFTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• Ganocapenoid C
• BDBM50518446

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.6910	69.10%
Blood Brain Barrier	+	0.5678	56.78%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7444	74.44%
OATP2B1 inhibitior	-	0.5742	57.42%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5296	52.96%
P-glycoprotein inhibitior	-	0.8601	86.01%
P-glycoprotein substrate	-	0.7479	74.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7011	70.11%
CYP3A4 inhibition	-	0.6906	69.06%
CYP2C9 inhibition	-	0.6970	69.70%
CYP2C19 inhibition	-	0.6076	60.76%
CYP2D6 inhibition	-	0.8365	83.65%
CYP1A2 inhibition	+	0.7152	71.52%
CYP2C8 inhibition	-	0.8542	85.42%
CYP inhibitory promiscuity	-	0.5424	54.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5724	57.24%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8167	81.67%
Skin irritation	-	0.7111	71.11%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3617	36.17%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7638	76.38%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.8527	85.27%
Androgen receptor binding	+	0.5703	57.03%
Thyroid receptor binding	+	0.6817	68.17%
Glucocorticoid receptor binding	+	0.7958	79.58%
Aromatase binding	+	0.6867	68.67%
PPAR gamma	+	0.8988	89.88%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	98.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.53%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.10%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	80.69%	93.18%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.53%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682552
• LOTUS: LTS0218202
• wikiData: Q105314426