Aspilactonol C

Details

• Internal ID: 788f6962-a168-4953-a3bf-b7ccc483480e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R)-4-[(1R,2S)-1,2-dihydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
• SMILES (Canonical): CC(C1C=C(C(=O)O1)C(C(C)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1C=C(C(=O)O1)[C@H]([C@H](C)O)O)O
• InChI: InChI=1S/C9H14O5/c1-4(10)7-3-6(9(13)14-7)8(12)5(2)11/h3-5,7-8,10-12H,1-2H3/t4-,5-,7+,8-/m0/s1
• InChI Key: ARUCEWIJCNEASJ-MGVQOFIGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₅
• Molecular Weight: 202.20 g/mol
• Exact Mass: 202.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9284	92.84%
Caco-2	-	0.8195	81.95%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9732	97.32%
P-glycoprotein inhibitior	-	0.9341	93.41%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	-	0.6711	67.11%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9338	93.38%
CYP2C9 inhibition	-	0.8794	87.94%
CYP2C19 inhibition	-	0.8085	80.85%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.7592	75.92%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.7840	78.40%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4627	46.27%
Eye corrosion	-	0.8822	88.22%
Eye irritation	-	0.8425	84.25%
Skin irritation	-	0.5503	55.03%
Skin corrosion	-	0.8415	84.15%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8027	80.27%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6191	61.91%
skin sensitisation	-	0.7838	78.38%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6568	65.68%
Acute Oral Toxicity (c)	IV	0.5490	54.90%
Estrogen receptor binding	-	0.7758	77.58%
Androgen receptor binding	-	0.8436	84.36%
Thyroid receptor binding	-	0.6482	64.82%
Glucocorticoid receptor binding	-	0.8346	83.46%
Aromatase binding	-	0.8416	84.16%
PPAR gamma	-	0.8367	83.67%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8078	80.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	85.93%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.73%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.81%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.35%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584013
• LOTUS: LTS0002846
• wikiData: Q77278483