Micromonohalimane B

Details

• Internal ID: d35b2d6e-c71d-40c4-afa0-3d37f58db5c8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: [(3S,4S,5S)-5-[[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(chloromethyl)-4-hydroxy-2-oxooxolan-3-yl] acetate
• InChI: InChI=1S/C22H33ClO5/c1-13-8-9-15-16(7-6-10-20(15,3)4)21(13,5)11-17-22(26,12-23)18(19(25)28-17)27-14(2)24/h9,13,16-18,26H,6-8,10-12H2,1-5H3/t13-,16+,17+,18-,21+,22+/m1/s1
• InChI Key: VHRXKVWBDALPTK-SBPFZVHCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃ClO₅
• Molecular Weight: 412.90 g/mol
• Exact Mass: 412.2016518 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.00
• 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	+	0.9963	99.63%
Caco-2	+	0.5504	55.04%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8559	85.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	-	0.2713	27.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6160	61.60%
P-glycoprotein inhibitior	-	0.4949	49.49%
P-glycoprotein substrate	-	0.7109	71.09%
CYP3A4 substrate	+	0.6772	67.72%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	+	0.5387	53.87%
CYP2C9 inhibition	-	0.5410	54.10%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.7810	78.10%
CYP2C8 inhibition	-	0.6465	64.65%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5148	51.48%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9321	93.21%
Skin irritation	+	0.5488	54.88%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3744	37.44%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6684	66.84%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7836	78.36%
Acute Oral Toxicity (c)	III	0.5056	50.56%
Estrogen receptor binding	+	0.7438	74.38%
Androgen receptor binding	+	0.5760	57.60%
Thyroid receptor binding	+	0.7619	76.19%
Glucocorticoid receptor binding	+	0.8456	84.56%
Aromatase binding	+	0.6504	65.04%
PPAR gamma	+	0.5484	54.84%
Honey bee toxicity	-	0.7810	78.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	96.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.94%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.86%	96.77%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.47%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.70%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.21%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589639
• LOTUS: LTS0246318
• wikiData: Q105286589