Ganocapenoid A

Details

• Internal ID: a905fafe-3a62-42dc-87de-4e02d23efa20
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(3E)-9-hydroxy-8-(hydroxymethyl)-4-methylnona-3,7-dienyl]oxolan-2-one
• InChI: InChI=1S/C21H28O6/c1-14(4-2-6-15(12-22)13-23)5-3-7-16-10-20(27-21(16)26)18-11-17(24)8-9-19(18)25/h5-6,8-9,11,16,20,22-25H,2-4,7,10,12-13H2,1H3/b14-5+
• InChI Key: WKBBTEUDELYQMD-LHHJGKSTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₆
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.18858861 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9602	96.02%
Caco-2	-	0.8023	80.23%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8637	86.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7602	76.02%
BSEP inhibitior	+	0.7243	72.43%
P-glycoprotein inhibitior	-	0.6207	62.07%
P-glycoprotein substrate	-	0.5918	59.18%
CYP3A4 substrate	+	0.5987	59.87%
CYP2C9 substrate	+	0.6039	60.39%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.5975	59.75%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	-	0.6672	66.72%
CYP2D6 inhibition	-	0.8847	88.47%
CYP1A2 inhibition	+	0.5519	55.19%
CYP2C8 inhibition	-	0.6787	67.87%
CYP inhibitory promiscuity	+	0.5756	57.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8951	89.51%
Skin irritation	-	0.7413	74.13%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7047	70.47%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5054	50.54%
skin sensitisation	-	0.7962	79.62%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4829	48.29%
Estrogen receptor binding	+	0.8037	80.37%
Androgen receptor binding	+	0.6943	69.43%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	+	0.6183	61.83%
Aromatase binding	-	0.5980	59.80%
PPAR gamma	+	0.6800	68.00%
Honey bee toxicity	-	0.8209	82.09%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9921	99.21%

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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.77%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.04%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.85%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.18%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.75%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682550
• LOTUS: LTS0058595
• wikiData: Q105307172