Geopyxin B

Details

• Internal ID: 703e9e1b-578f-4a57-8383-4df8fd3a589c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-11-12-5-6-13-18(2)7-4-8-19(3,17(23)24)14(18)9-15(21)20(13,10-12)16(11)22/h12-15,21H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,18+,19-,20-/m1/s1
• InChI Key: VVTDDOIRDLEBIN-JFMLXJOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2024009

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6837	68.37%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	-	0.2383	23.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5669	56.69%
BSEP inhibitior	-	0.7375	73.75%
P-glycoprotein inhibitior	-	0.7980	79.80%
P-glycoprotein substrate	-	0.8126	81.26%
CYP3A4 substrate	+	0.6188	61.88%
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	-	0.7180	71.80%
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	-	0.7559	75.59%
Skin irritation	+	0.6422	64.22%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6281	62.81%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5934	59.34%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.6006	60.06%
Acute Oral Toxicity (c)	I	0.4927	49.27%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.5537	55.37%
Thyroid receptor binding	+	0.6703	67.03%
Glucocorticoid receptor binding	+	0.8130	81.30%
Aromatase binding	+	0.6058	60.58%
PPAR gamma	+	0.5461	54.61%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.29%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.90%	93.00%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.85%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.15%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	82.43%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.81%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	81.13%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.08%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.01%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57380176
• LOTUS: LTS0241797
• wikiData: Q75058499