Illioliganone B

Details

• Internal ID: cc796df9-9675-43a0-824c-b6318c62af08
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes
• IUPAC Name: (7aR)-6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7a-prop-2-enyl-1,3-benzodioxol-5-one
• SMILES (Canonical): CC(C)(C(CC1=CC2(C(=CC1=O)OCO2)CC=C)O)O
• SMILES (Isomeric): CC(C)([C@H](CC1=C[C@@]2(C(=CC1=O)OCO2)CC=C)O)O
• InChI: InChI=1S/C15H20O5/c1-4-5-15-8-10(6-12(17)14(2,3)18)11(16)7-13(15)19-9-20-15/h4,7-8,12,17-18H,1,5-6,9H2,2-3H3/t12-,15+/m0/s1
• InChI Key: LDVFQSQSHHWAPD-SWLSCSKDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL550512

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	-	0.5236	52.36%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8361	83.61%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8977	89.77%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5743	57.43%
P-glycoprotein inhibitior	-	0.9022	90.22%
P-glycoprotein substrate	-	0.7655	76.55%
CYP3A4 substrate	+	0.5481	54.81%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.7380	73.80%
CYP2C9 inhibition	-	0.8415	84.15%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.8260	82.60%
CYP2C8 inhibition	-	0.8476	84.76%
CYP inhibitory promiscuity	-	0.9327	93.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5755	57.55%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.6239	62.39%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5194	51.94%
skin sensitisation	-	0.7424	74.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7221	72.21%
Acute Oral Toxicity (c)	III	0.4563	45.63%
Estrogen receptor binding	+	0.7973	79.73%
Androgen receptor binding	+	0.5190	51.90%
Thyroid receptor binding	+	0.6035	60.35%
Glucocorticoid receptor binding	+	0.6394	63.94%
Aromatase binding	-	0.6020	60.20%
PPAR gamma	+	0.5200	52.00%
Honey bee toxicity	-	0.7428	74.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	96.97%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.49%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.77%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%

Plants that contains it

• Illicium parvifolium subsp. oligandrum

Cross-Links

• PubChem: 44179780
• LOTUS: LTS0087109
• wikiData: Q105150391