Ganotheaecoloid I

Details

• Internal ID: 3fcf3a21-0299-4439-8045-cb694d920c4f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-5-hydroxy-3-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]furan-2-one
• InChI: InChI=1S/C21H26O6/c1-12-4-9-18(24)20(2,3)15(12)7-5-13-11-21(26,27-19(13)25)16-10-14(22)6-8-17(16)23/h6,8,10-11,15,18,22-24,26H,1,4-5,7,9H2,2-3H3/t15-,18+,21?/m1/s1
• InChI Key: JOBLRYCXNURCQI-LJWDBMQJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	-	0.7250	72.50%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8475	84.75%
OATP2B1 inhibitior	-	0.7191	71.91%
OATP1B1 inhibitior	+	0.8258	82.58%
OATP1B3 inhibitior	+	0.8759	87.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8106	81.06%
P-glycoprotein inhibitior	-	0.7349	73.49%
P-glycoprotein substrate	-	0.5558	55.58%
CYP3A4 substrate	+	0.6764	67.64%
CYP2C9 substrate	-	0.6080	60.80%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5692	56.92%
CYP2C19 inhibition	+	0.5098	50.98%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	-	0.6441	64.41%
CYP2C8 inhibition	+	0.5751	57.51%
CYP inhibitory promiscuity	+	0.5789	57.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8804	88.04%
Skin irritation	-	0.6949	69.49%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6506	65.06%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.7356	73.56%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6294	62.94%
Acute Oral Toxicity (c)	I	0.4180	41.80%
Estrogen receptor binding	+	0.7640	76.40%
Androgen receptor binding	+	0.7092	70.92%
Thyroid receptor binding	+	0.6835	68.35%
Glucocorticoid receptor binding	+	0.7756	77.56%
Aromatase binding	+	0.7908	79.08%
PPAR gamma	+	0.7143	71.43%
Honey bee toxicity	-	0.8102	81.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.09%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.14%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.11%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.72%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.59%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.90%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684285
• LOTUS: LTS0037810
• wikiData: Q105132235