Geopyxin A

Details

• Internal ID: aaaa3152-71d1-4d67-92a1-603733c22e3f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12+,13-,14+,15+,18-,19+,20-/m1/s1
• InChI Key: LRECIABFFPIQSO-BALPIQRXSA-N
• Popularity: 4 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

• MLS003373238
• SMR002047995
• (1S,4R,4aS,6S,6aR,9R,11aS,11bS)-1,6-dihydroxy-4,11b-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
• CHEMBL1899565
• BDBM97049
• cid_51361443

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.5802	58.02%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	-	0.2383	23.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5669	56.69%
BSEP inhibitior	-	0.8640	86.40%
P-glycoprotein inhibitior	-	0.7978	79.78%
P-glycoprotein substrate	-	0.7430	74.30%
CYP3A4 substrate	+	0.6162	61.62%
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	-	0.7167	71.67%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.7939	79.39%
Skin irritation	+	0.6422	64.22%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6618	66.18%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5809	58.09%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.6610	66.10%
Acute Oral Toxicity (c)	I	0.4927	49.27%
Estrogen receptor binding	+	0.7618	76.18%
Androgen receptor binding	+	0.5455	54.55%
Thyroid receptor binding	+	0.6492	64.92%
Glucocorticoid receptor binding	+	0.8182	81.82%
Aromatase binding	+	0.5614	56.14%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9101	91.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	92.89%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.58%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.88%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	86.06%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.41%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.30%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.43%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51361443
• LOTUS: LTS0168643
• wikiData: Q77624663