Glabramycin B

Details

• Internal ID: 3ab7be8c-2675-4136-9371-6f857c3dbcfb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E,6E)-7-[(1R,12R,16S)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadec-9-en-10-yl]hepta-2,4,6-trienoic acid
• InChI: InChI=1S/C22H26O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,10-11,14-15,18,20H,6-9,12-13H2,1H3,(H,24,25)/b3-2+,10-4+,11-5+/t14?,15-,18+,20+/m0/s1
• InChI Key: FXWZJHIHNQQRDJ-XGCDNSQESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₆
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.17293854 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5411	54.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7034	70.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6775	67.75%
P-glycoprotein inhibitior	+	0.6913	69.13%
P-glycoprotein substrate	-	0.7703	77.03%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.7574	75.74%
CYP2C9 inhibition	-	0.9065	90.65%
CYP2C19 inhibition	-	0.9304	93.04%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	+	0.5669	56.69%
CYP2C8 inhibition	-	0.6557	65.57%
CYP inhibitory promiscuity	-	0.9640	96.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5214	52.14%
Eye corrosion	-	0.9113	91.13%
Eye irritation	-	0.9428	94.28%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.8883	88.83%
Ames mutagenesis	-	0.7391	73.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6452	64.52%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7062	70.62%
Acute Oral Toxicity (c)	III	0.4851	48.51%
Estrogen receptor binding	+	0.7984	79.84%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	-	0.6171	61.71%
Glucocorticoid receptor binding	+	0.7093	70.93%
Aromatase binding	+	0.5332	53.32%
PPAR gamma	-	0.6929	69.29%
Honey bee toxicity	-	0.9165	91.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9760	97.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	86.61%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.82%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	83.22%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.95%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.60%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44131328
• LOTUS: LTS0059871
• wikiData: Q77520682