Geopyxin D

Details

• Internal ID: c76b42f5-a81e-47ba-b013-4d50c4c2813b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4S,5R,9R,10S,11S,13S)-2,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H28O5/c1-10-11-7-12(21)15-18(2)5-4-6-19(3,17(24)25)13(18)8-14(22)20(15,9-11)16(10)23/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13+,14+,15+,18-,19-,20+/m1/s1
• InChI Key: BSPNTRYRRCCKFJ-UCWNZCKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL2022260

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.5181	51.81%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	-	0.2383	23.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5669	56.69%
BSEP inhibitior	-	0.7919	79.19%
P-glycoprotein inhibitior	-	0.8401	84.01%
P-glycoprotein substrate	-	0.7806	78.06%
CYP3A4 substrate	+	0.6339	63.39%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.8514	85.14%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.9265	92.65%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.8418	84.18%
CYP2C8 inhibition	-	0.7841	78.41%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9116	91.16%
Skin irritation	+	0.6422	64.22%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7141	71.41%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.7140	71.40%
Acute Oral Toxicity (c)	I	0.4927	49.27%
Estrogen receptor binding	+	0.7447	74.47%
Androgen receptor binding	+	0.6476	64.76%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.7195	71.95%
Aromatase binding	+	0.5630	56.30%
PPAR gamma	-	0.5317	53.17%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.99%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.75%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.42%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.26%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.30%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	82.83%	97.05%
CHEMBL259	P32245	Melanocortin receptor 4	80.80%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57380178
• LOTUS: LTS0034003
• wikiData: Q104945356