stolonoxide B

Details

• Internal ID: 466fd06a-a213-4a77-8c26-2855b0d783e7
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[(3S,6R)-6-[(2S,5S)-5-[(9Z,11E)-heptadeca-9,11,16-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid
• InChI: InChI=1S/C27H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29/h2,6-9,23-26H,1,3-5,10-22H2,(H,28,29)/b7-6+,9-8-/t23-,24-,25-,26+/m0/s1
• InChI Key: CXEJJFRGPIOFCG-RQTATHAISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₅
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.31887450 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

• 2-((3S,6R)-6-((2S,5S)-5-((9Z,11E)-heptadeca-9,11,16-trienyl)oxolan-2-yl)dioxan-3-yl)acetic acid
• 2-[(3S,6R)-6-[(2S,5S)-5-[(9Z,11E)-heptadeca-9,11,16-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid
• RefChem:185822
• CHEMBL1208029
• CXEJJFRGPIOFCG-RQTATHAISA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8789	87.89%
Caco-2	-	0.8062	80.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6685	66.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7990	79.90%
P-glycoprotein inhibitior	+	0.6129	61.29%
P-glycoprotein substrate	-	0.7918	79.18%
CYP3A4 substrate	+	0.5804	58.04%
CYP2C9 substrate	+	0.5844	58.44%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8622	86.22%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.8326	83.26%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8158	81.58%
CYP2C8 inhibition	+	0.5274	52.74%
CYP inhibitory promiscuity	-	0.9049	90.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6311	63.11%
Eye corrosion	-	0.8771	87.71%
Eye irritation	-	0.8279	82.79%
Skin irritation	-	0.6654	66.54%
Skin corrosion	-	0.8427	84.27%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7249	72.49%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6506	65.06%
Acute Oral Toxicity (c)	III	0.6443	64.43%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	-	0.5644	56.44%
Thyroid receptor binding	-	0.5509	55.09%
Glucocorticoid receptor binding	+	0.5378	53.78%
Aromatase binding	+	0.5848	58.48%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.8964	89.64%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7632	76.32%

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	97.52%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.34%	95.50%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.07%	98.11%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.22%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.00%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71720233
• LOTUS: LTS0040626
• wikiData: Q104971776