(+)-ganotheaecolumol G

Details

• Internal ID: 33d77c97-90ee-4ae2-aff8-290befbe2284
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (2E,6E)-9-[(5R)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid
• InChI: InChI=1S/C22H26O7/c1-14(6-4-8-15(2)20(25)26)7-5-9-16-13-22(28-3,29-21(16)27)18-12-17(23)10-11-19(18)24/h7-8,10-13,23-24H,4-6,9H2,1-3H3,(H,25,26)/b14-7+,15-8+/t22-/m1/s1
• InChI Key: DQHIGCCLMVVSPZ-WXGMBTBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9598	95.98%
Caco-2	-	0.7298	72.98%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8614	86.14%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.8954	89.54%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9776	97.76%
P-glycoprotein inhibitior	+	0.7015	70.15%
P-glycoprotein substrate	-	0.6772	67.72%
CYP3A4 substrate	+	0.6310	63.10%
CYP2C9 substrate	-	0.5868	58.68%
CYP2D6 substrate	-	0.8925	89.25%
CYP3A4 inhibition	+	0.6096	60.96%
CYP2C9 inhibition	-	0.5564	55.64%
CYP2C19 inhibition	+	0.5405	54.05%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	+	0.7340	73.40%
CYP2C8 inhibition	+	0.6718	67.18%
CYP inhibitory promiscuity	+	0.6591	65.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8536	85.36%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6673	66.73%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5093	50.93%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6712	67.12%
Acute Oral Toxicity (c)	II	0.4912	49.12%
Estrogen receptor binding	+	0.8327	83.27%
Androgen receptor binding	+	0.6969	69.69%
Thyroid receptor binding	+	0.6528	65.28%
Glucocorticoid receptor binding	+	0.7822	78.22%
Aromatase binding	+	0.6460	64.60%
PPAR gamma	+	0.7206	72.06%
Honey bee toxicity	-	0.8465	84.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	99.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.04%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.64%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.99%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.67%	94.62%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.58%	80.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.51%	82.38%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.17%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590269
• LOTUS: LTS0036678
• wikiData: Q105104254