Ganotheaecolumol J

Details

• Internal ID: 02beb278-5ede-4e3f-9c8f-67720dd93e9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethyl-11-oxoundeca-5,9-dienoic acid
• InChI: InChI=1S/C21H24O6/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/h6-7,9-13,23-24H,3-5,8H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-11-
• InChI Key: SNESRMBZNGFPPA-SMAAXYDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₆
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.15728848 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	-	0.8185	81.85%
Blood Brain Barrier	-	0.7145	71.45%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9159	91.59%
OATP2B1 inhibitior	+	0.5699	56.99%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8761	87.61%
P-glycoprotein inhibitior	-	0.6027	60.27%
P-glycoprotein substrate	-	0.6993	69.93%
CYP3A4 substrate	-	0.5058	50.58%
CYP2C9 substrate	-	0.7567	75.67%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.6370	63.70%
CYP2C9 inhibition	-	0.6386	63.86%
CYP2C19 inhibition	-	0.5672	56.72%
CYP2D6 inhibition	-	0.7015	70.15%
CYP1A2 inhibition	+	0.5887	58.87%
CYP2C8 inhibition	-	0.5937	59.37%
CYP inhibitory promiscuity	-	0.7779	77.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7577	75.77%
Carcinogenicity (trinary)	Non-required	0.7070	70.70%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8131	81.31%
Skin irritation	-	0.6779	67.79%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5797	57.97%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.4762	47.62%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7526	75.26%
Acute Oral Toxicity (c)	III	0.3990	39.90%
Estrogen receptor binding	+	0.7627	76.27%
Androgen receptor binding	+	0.6564	65.64%
Thyroid receptor binding	+	0.5200	52.00%
Glucocorticoid receptor binding	+	0.6995	69.95%
Aromatase binding	-	0.4861	48.61%
PPAR gamma	+	0.7922	79.22%
Honey bee toxicity	-	0.9029	90.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
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	97.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.76%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.55%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	87.99%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.55%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.62%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.39%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.92%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590274
• LOTUS: LTS0060736
• wikiData: Q105256372