Altiloxin B

Details

• Internal ID: 3b0511cc-7f19-470a-b357-453e45d8968a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aS,3R,4R,4aR,7S,8aS)-7-chloro-3-hydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
• InChI: InChI=1S/C15H23ClO4/c1-12(2)8(16)5-6-13(3)10(11(17)18)14(4,19)7-9-15(12,13)20-9/h8-10,19H,5-7H2,1-4H3,(H,17,18)/t8-,9-,10+,13+,14+,15+/m0/s1
• InChI Key: FZDLFIRMAQCUGH-MSKJFZEMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃ClO₄
• Molecular Weight: 302.79 g/mol
• Exact Mass: 302.1284869 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 92675-14-4
• AKOS040734085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9539	95.39%
Caco-2	+	0.6911	69.11%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4894	48.94%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8764	87.64%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8687	86.87%
P-glycoprotein inhibitior	-	0.8723	87.23%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.6282	62.82%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	-	0.8578	85.78%
CYP3A4 inhibition	-	0.7013	70.13%
CYP2C9 inhibition	-	0.7672	76.72%
CYP2C19 inhibition	-	0.8517	85.17%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.7831	78.31%
CYP2C8 inhibition	-	0.7806	78.06%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8351	83.51%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8667	86.67%
Skin irritation	-	0.6031	60.31%
Skin corrosion	-	0.8655	86.55%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5879	58.79%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7120	71.20%
Acute Oral Toxicity (c)	III	0.5258	52.58%
Estrogen receptor binding	+	0.8014	80.14%
Androgen receptor binding	+	0.6144	61.44%
Thyroid receptor binding	+	0.5771	57.71%
Glucocorticoid receptor binding	-	0.4826	48.26%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6907	69.07%
Honey bee toxicity	-	0.8730	87.30%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9681	96.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.64%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.06%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.53%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.50%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.42%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.11%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.02%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21771907
• LOTUS: LTS0019561
• wikiData: Q105004871