Gibberellin A35

Details

• Internal ID: df3b93ca-54f0-4b1c-93ec-8a28b3194a6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: 3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12C(CCC3(C1C(C45C3C(CC(C4)C(=C)C5)O)C(=O)O)OC2=O)O
• SMILES (Isomeric): CC12C(CCC3(C1C(C45C3C(CC(C4)C(=C)C5)O)C(=O)O)OC2=O)O
• InChI: InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)
• InChI Key: NYLKJADFYRJQOI-UHFFFAOYSA-N
• Popularity: 0 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: 0.50
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.5789	57.89%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7547	75.47%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6592	65.92%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.8851	88.51%
P-glycoprotein substrate	-	0.6578	65.78%
CYP3A4 substrate	+	0.6715	67.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8456	84.56%
CYP3A4 inhibition	-	0.7960	79.60%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.7942	79.42%
CYP2C8 inhibition	-	0.6922	69.22%
CYP inhibitory promiscuity	-	0.9583	95.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4814	48.14%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9185	91.85%
Skin irritation	+	0.5170	51.70%
Skin corrosion	-	0.8746	87.46%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7137	71.37%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5493	54.93%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.6520	65.20%
Acute Oral Toxicity (c)	IV	0.4947	49.47%
Estrogen receptor binding	+	0.8670	86.70%
Androgen receptor binding	+	0.6460	64.60%
Thyroid receptor binding	+	0.5940	59.40%
Glucocorticoid receptor binding	+	0.7304	73.04%
Aromatase binding	+	0.6491	64.91%
PPAR gamma	-	0.5969	59.69%
Honey bee toxicity	-	0.9262	92.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	94.25%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.57%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.14%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.44%	93.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.12%	93.04%
CHEMBL1871	P10275	Androgen Receptor	84.96%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.34%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL5028	O14672	ADAM10	81.96%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.70%	90.24%

Plants that contains it

• Eriobotrya japonica

Cross-Links

• PubChem: 14057245
• LOTUS: LTS0196721
• wikiData: Q105187558