Miliusolide

Details

• Internal ID: 9cdc2566-17df-47f8-82c5-0d6cc0ee4d8d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] benzoate
• SMILES (Canonical): C1C2CC(=O)OC2C=CC1OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1[C@H]2CC(=O)O[C@H]2C=C[C@H]1OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C15H14O4/c16-14-9-11-8-12(6-7-13(11)19-14)18-15(17)10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m0/s1
• InChI Key: GUAAVFCFGIYUNB-XQQFMLRXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• [(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6156	61.56%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5400	54.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8991	89.91%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.8978	89.78%
CYP3A4 substrate	-	0.5281	52.81%
CYP2C9 substrate	-	0.8241	82.41%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.7824	78.24%
CYP2C9 inhibition	-	0.5370	53.70%
CYP2C19 inhibition	+	0.6066	60.66%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	-	0.5108	51.08%
CYP2C8 inhibition	-	0.5796	57.96%
CYP inhibitory promiscuity	-	0.5138	51.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Warning	0.3624	36.24%
Eye corrosion	-	0.7961	79.61%
Eye irritation	-	0.6649	66.49%
Skin irritation	-	0.6626	66.26%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	+	0.6447	64.47%
skin sensitisation	-	0.5573	55.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5850	58.50%
Acute Oral Toxicity (c)	III	0.5305	53.05%
Estrogen receptor binding	+	0.8623	86.23%
Androgen receptor binding	-	0.7453	74.53%
Thyroid receptor binding	-	0.8165	81.65%
Glucocorticoid receptor binding	-	0.7768	77.68%
Aromatase binding	+	0.5524	55.24%
PPAR gamma	-	0.5786	57.86%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9593	95.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.64%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.03%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.20%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.20%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.02%	94.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.47%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL2535	P11166	Glucose transporter	81.93%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.01%	99.17%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 21576267
• NPASS: NPC42169
• LOTUS: LTS0266952
• wikiData: Q105019777