Aspyronol

Details

• Internal ID: c3a741c6-5433-4cba-aec8-2284d87f393a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2R,3S)-3-hydroxy-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-2-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1C(C=C(C(=O)O1)C(C(C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H](C=C(C(=O)O1)[C@@H]([C@@H](C)O)OC)O
• InChI: InChI=1S/C10H16O5/c1-5(11)9(14-3)7-4-8(12)6(2)15-10(7)13/h4-6,8-9,11-12H,1-3H3/t5-,6-,8+,9-/m1/s1
• InChI Key: HPKIOTFRXLRBAB-MTSNSDSCSA-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: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8805	88.05%
Caco-2	-	0.5621	56.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9740	97.40%
P-glycoprotein inhibitior	-	0.8988	89.88%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	-	0.5368	53.68%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9645	96.45%
CYP2C19 inhibition	-	0.6768	67.68%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.9475	94.75%
CYP2C8 inhibition	-	0.9796	97.96%
CYP inhibitory promiscuity	-	0.7657	76.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.4725	47.25%
Eye corrosion	-	0.9273	92.73%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.5814	58.14%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7245	72.45%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5295	52.95%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.4096	40.96%
Estrogen receptor binding	-	0.7806	78.06%
Androgen receptor binding	-	0.7532	75.32%
Thyroid receptor binding	-	0.6812	68.12%
Glucocorticoid receptor binding	-	0.8159	81.59%
Aromatase binding	-	0.8366	83.66%
PPAR gamma	-	0.8298	82.98%
Honey bee toxicity	-	0.7368	73.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4107	41.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.91%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.63%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.84%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.63%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585929
• LOTUS: LTS0040832
• wikiData: Q77495024