Glomeremophilane B

Details

• Internal ID: 9d68a9e8-872a-4048-8097-ec536f962b41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4aR,5S,8aS,9S,9aR)-9-hydroxy-9a-methoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydrobenzo[f][1]benzofuran-2,8-dione
• InChI: InChI=1S/C16H20O5/c1-8-5-6-11(17)12-13(18)16(20-4)10(7-15(8,12)3)9(2)14(19)21-16/h5-6,8,12-13,18H,7H2,1-4H3/t8-,12+,13-,15+,16+/m0/s1
• InChI Key: ABSXDWFODAHSAT-KVHZCKKISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL4165964

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.6864	68.64%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.8892	88.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7553	75.53%
P-glycoprotein inhibitior	-	0.8302	83.02%
P-glycoprotein substrate	-	0.8029	80.29%
CYP3A4 substrate	+	0.6510	65.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8972	89.72%
CYP3A4 inhibition	-	0.6655	66.55%
CYP2C9 inhibition	-	0.8451	84.51%
CYP2C19 inhibition	-	0.8933	89.33%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.5393	53.93%
CYP2C8 inhibition	-	0.7902	79.02%
CYP inhibitory promiscuity	-	0.6811	68.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4902	49.02%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9362	93.62%
Skin irritation	-	0.5485	54.85%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7238	72.38%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5788	57.88%
skin sensitisation	-	0.7875	78.75%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5208	52.08%
Acute Oral Toxicity (c)	III	0.4216	42.16%
Estrogen receptor binding	-	0.7204	72.04%
Androgen receptor binding	+	0.5935	59.35%
Thyroid receptor binding	-	0.5414	54.14%
Glucocorticoid receptor binding	-	0.6725	67.25%
Aromatase binding	-	0.7355	73.55%
PPAR gamma	-	0.6911	69.11%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9839	98.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.09%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.83%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.87%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	80.76%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589801
• LOTUS: LTS0029836
• wikiData: Q104908816