Ganotheaecolumol K

Details

• Internal ID: 6df39874-c060-4572-9c17-1594a773608a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
• InChI: InChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-8-
• InChI Key: JHFPPFNPDFTJSI-AFJBDXARSA-N
• Popularity: 1 reference 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): 115.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• Ganotheaecolumol K
• BDBM50591617

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.8451	84.51%
Blood Brain Barrier	-	0.6556	65.56%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9338	93.38%
OATP2B1 inhibitior	+	0.5722	57.22%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5852	58.52%
BSEP inhibitior	+	0.8089	80.89%
P-glycoprotein inhibitior	-	0.6943	69.43%
P-glycoprotein substrate	-	0.7444	74.44%
CYP3A4 substrate	-	0.5151	51.51%
CYP2C9 substrate	-	0.5832	58.32%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	+	0.6416	64.16%
CYP2C9 inhibition	-	0.7545	75.45%
CYP2C19 inhibition	-	0.6464	64.64%
CYP2D6 inhibition	-	0.7631	76.31%
CYP1A2 inhibition	+	0.7422	74.22%
CYP2C8 inhibition	-	0.6665	66.65%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7850	78.50%
Carcinogenicity (trinary)	Non-required	0.7351	73.51%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7581	75.81%
Skin irritation	-	0.7835	78.35%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5321	53.21%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6826	68.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6203	62.03%
Acute Oral Toxicity (c)	III	0.5075	50.75%
Estrogen receptor binding	+	0.6984	69.84%
Androgen receptor binding	+	0.5557	55.57%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	+	0.6300	63.00%
Aromatase binding	-	0.5378	53.78%
PPAR gamma	+	0.8579	85.79%
Honey bee toxicity	-	0.9234	92.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
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	98.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.96%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.42%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.74%	99.15%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.54%	92.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.33%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590276
• LOTUS: LTS0246679
• wikiData: Q105127941