Geopyxin E

Details

• Internal ID: 56fe5469-f8f7-4523-bc4b-ff55fa5e33de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4S,5R,7S,8R,9S,10S,13R)-2,7,8-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H28O6/c1-9-10-4-5-12-19(3)13(6-14(22)20(12,7-10)15(9)23)18(2,17(25)26)8-11(21)16(19)24/h10-14,16,21-22,24H,1,4-8H2,2-3H3,(H,25,26)/t10-,11+,12+,13-,14+,16+,18-,19+,20-/m1/s1
• InChI Key: OQJXOOXQHWUZEZ-FAIRXIINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• CHEMBL2022261

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9727	97.27%
Caco-2	-	0.5779	57.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7834	78.34%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.8452	84.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6694	66.94%
BSEP inhibitior	-	0.9064	90.64%
P-glycoprotein inhibitior	-	0.8378	83.78%
P-glycoprotein substrate	-	0.7043	70.43%
CYP3A4 substrate	+	0.6015	60.15%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.8269	82.69%
CYP2C9 inhibition	-	0.8467	84.67%
CYP2C19 inhibition	-	0.8267	82.67%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.8107	81.07%
CYP2C8 inhibition	-	0.7543	75.43%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9000	90.00%
Skin irritation	+	0.6301	63.01%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	-	0.7064	70.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6781	67.81%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5559	55.59%
skin sensitisation	-	0.7790	77.90%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.7422	74.22%
Acute Oral Toxicity (c)	I	0.3498	34.98%
Estrogen receptor binding	+	0.7741	77.41%
Androgen receptor binding	+	0.5610	56.10%
Thyroid receptor binding	+	0.6097	60.97%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	-	0.5314	53.14%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.24%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.23%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.18%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.40%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.41%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.32%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57380179
• LOTUS: LTS0122209
• wikiData: Q105196904