GA54

Details

• Internal ID: 610992d5-37fd-492a-ab2a-f197a14ee10c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: (1R,2R,5R,8R,9S,10R,11S,12S,14R)-12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• InChI: InChI=1S/C19H24O6/c1-8-6-18-7-9(8)3-4-10(18)19-12(21)5-11(20)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18+,19+/m1/s1
• InChI Key: ZGHAVKULRAPSKM-LYQBYBLHSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• GA54

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9516	95.16%
Caco-2	-	0.6143	61.43%
Blood Brain Barrier	+	0.5527	55.27%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6603	66.03%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.9754	97.54%
P-glycoprotein inhibitior	-	0.8925	89.25%
P-glycoprotein substrate	-	0.7104	71.04%
CYP3A4 substrate	+	0.6403	64.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8456	84.56%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	-	0.8963	89.63%
CYP2C19 inhibition	-	0.8920	89.20%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.8129	81.29%
CYP2C8 inhibition	-	0.6575	65.75%
CYP inhibitory promiscuity	-	0.9315	93.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4961	49.61%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.5213	52.13%
Skin corrosion	-	0.8808	88.08%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7700	77.00%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5243	52.43%
skin sensitisation	-	0.8014	80.14%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5226	52.26%
Acute Oral Toxicity (c)	IV	0.4713	47.13%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.5588	55.88%
Thyroid receptor binding	+	0.6216	62.16%
Glucocorticoid receptor binding	+	0.7083	70.83%
Aromatase binding	+	0.6372	63.72%
PPAR gamma	-	0.5827	58.27%
Honey bee toxicity	-	0.9248	92.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9836	98.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.25%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	91.83%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.79%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.16%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.61%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.06%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.54%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.45%	82.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101603122
• LOTUS: LTS0262445
• wikiData: Q105375180