Aspilactonol D

Details

• Internal ID: 04af0421-132b-45d3-9946-aba147b93834
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R)-2-[(1S)-1-hydroxyethyl]-4-[(1S,2R)-2-hydroxy-1-methoxypropyl]-2H-furan-5-one
• SMILES (Canonical): CC(C1C=C(C(=O)O1)C(C(C)O)OC)O
• SMILES (Isomeric): C[C@@H]([C@H]1C=C(C(=O)O1)[C@@H]([C@@H](C)O)OC)O
• InChI: InChI=1S/C10H16O5/c1-5(11)8-4-7(10(13)15-8)9(14-3)6(2)12/h4-6,8-9,11-12H,1-3H3/t5-,6+,8+,9+/m0/s1
• InChI Key: GIDACBQCHAAPHA-HIORRCEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9487	94.87%
Caco-2	-	0.6272	62.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6619	66.19%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9705	97.05%
P-glycoprotein inhibitior	-	0.8738	87.38%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.5915	59.15%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.9192	91.92%
CYP2C9 inhibition	-	0.9240	92.40%
CYP2C19 inhibition	-	0.6812	68.12%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7884	78.84%
CYP2C8 inhibition	-	0.9771	97.71%
CYP inhibitory promiscuity	-	0.6269	62.69%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Danger	0.4962	49.62%
Eye corrosion	-	0.9057	90.57%
Eye irritation	-	0.7993	79.93%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7527	75.27%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5935	59.35%
skin sensitisation	-	0.8424	84.24%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5941	59.41%
Acute Oral Toxicity (c)	IV	0.4905	49.05%
Estrogen receptor binding	-	0.8011	80.11%
Androgen receptor binding	-	0.8020	80.20%
Thyroid receptor binding	-	0.7061	70.61%
Glucocorticoid receptor binding	-	0.8484	84.84%
Aromatase binding	-	0.8330	83.30%
PPAR gamma	-	0.8097	80.97%
Honey bee toxicity	-	0.7372	73.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6817	68.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.97%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.02%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586598
• LOTUS: LTS0038461
• wikiData: Q77510034