Gibberellin A19

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ddb523c4-fe75-4f5a-9079-53fc66bd976b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids
IUPAC Name	(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES (Canonical)	CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
SMILES (Isomeric)	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
InChI	InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
InChI Key	VNCQCPQAMDQEBY-YTJHIPEWSA-N
Popularity	30 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₆
Molecular Weight	362.40 g/mol
Exact Mass	362.17293854 g/mol
Topological Polar Surface Area (TPSA)	112.00 Å²
XlogP	0.70
Atomic LogP (AlogP)	2.25
H-Bond Acceptor	4
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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Gibberellin 19

GA19

6980-44-5

(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Bamboo gibberellin

SCHEMBL11413048

CHEBI:28731

DTXSID50990063

LMPR0104170039

Q27103870

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	-	0.5296	52.96%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7997	79.97%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8775	87.75%
OATP1B3 inhibitior	+	0.7904	79.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5319	53.19%
BSEP inhibitior	-	0.8654	86.54%
P-glycoprotein inhibitior	-	0.9039	90.39%
P-glycoprotein substrate	-	0.7310	73.10%
CYP3A4 substrate	+	0.5821	58.21%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8866	88.66%
CYP2C9 inhibition	-	0.9253	92.53%
CYP2C19 inhibition	-	0.9299	92.99%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8341	83.41%
CYP2C8 inhibition	-	0.6821	68.21%
CYP inhibitory promiscuity	-	0.9663	96.63%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.8914	89.14%
Skin irritation	+	0.6190	61.90%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6184	61.84%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.6974	69.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.6454	64.54%
Acute Oral Toxicity (c)	III	0.5509	55.09%
Estrogen receptor binding	+	0.7704	77.04%
Androgen receptor binding	+	0.5864	58.64%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	+	0.7105	71.05%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6282	62.82%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.32%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.62%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.73%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Dioscorea oppositifolia

Dioscorea polystachya

Eucalyptus nitens

Eustoma grandiflorum

Gentiana triflora