(-)-ganotheaecoloid L

Details

• Internal ID: 92d9d1f4-f243-4bbe-b858-96eda9093961
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1S,2S)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-methylcyclohex-3-ene-1-carboxylic acid
• SMILES (Canonical): CC1=CCCC(C1O)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O
• SMILES (Isomeric): CC1=CCC[C@@]([C@H]1O)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O
• InChI: InChI=1S/C16H18O6/c1-9-3-2-6-16(14(9)20,15(21)22)8-13(19)11-7-10(17)4-5-12(11)18/h3-5,7,14,17-18,20H,2,6,8H2,1H3,(H,21,22)/t14-,16-/m0/s1
• InChI Key: LZOGONBJGLNWRO-HOCLYGCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 5
• 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	+	0.9624	96.24%
Caco-2	-	0.6019	60.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8983	89.83%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.8911	89.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7157	71.57%
BSEP inhibitior	-	0.6234	62.34%
P-glycoprotein inhibitior	-	0.9633	96.33%
P-glycoprotein substrate	-	0.6967	69.67%
CYP3A4 substrate	+	0.5093	50.93%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6032	60.32%
CYP2D6 inhibition	-	0.8785	87.85%
CYP1A2 inhibition	-	0.6281	62.81%
CYP2C8 inhibition	+	0.4944	49.44%
CYP inhibitory promiscuity	-	0.6638	66.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8762	87.62%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8339	83.39%
Skin irritation	-	0.6015	60.15%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6057	60.57%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5226	52.26%
skin sensitisation	-	0.6231	62.31%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6222	62.22%
Acute Oral Toxicity (c)	III	0.6389	63.89%
Estrogen receptor binding	+	0.6794	67.94%
Androgen receptor binding	+	0.5920	59.20%
Thyroid receptor binding	+	0.5133	51.33%
Glucocorticoid receptor binding	+	0.8098	80.98%
Aromatase binding	+	0.5587	55.87%
PPAR gamma	+	0.7374	73.74%
Honey bee toxicity	-	0.9214	92.14%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	96.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.43%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.61%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.58%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.67%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.41%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684298
• LOTUS: LTS0191163
• wikiData: Q105160043