Waol C

Details

• Internal ID: 3e35b5ea-01ee-41fa-82b0-3ef453872f1c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2R,3S,4S,7R,7aR)-3,4-dihydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
• SMILES (Canonical): CC=CC1C(C(C2C(O1)C(OC2=O)C=CC)O)O
• SMILES (Isomeric): C/C=C/[C@@H]1[C@H]([C@H](C2[C@@H](O1)[C@H](OC2=O)/C=C/C)O)O
• InChI: InChI=1S/C13H18O5/c1-3-5-7-10(14)11(15)9-12(17-7)8(6-4-2)18-13(9)16/h3-12,14-15H,1-2H3/b5-3+,6-4+/t7-,8-,9?,10-,11+,12+/m1/s1
• InChI Key: SVLLQFPFKXJXON-BMBXFOKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9105	91.05%
Caco-2	-	0.7758	77.58%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6709	67.09%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8857	88.57%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.9252	92.52%
CYP3A4 substrate	-	0.5661	56.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8125	81.25%
CYP2C9 inhibition	-	0.9445	94.45%
CYP2C19 inhibition	-	0.8629	86.29%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.8266	82.66%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4804	48.04%
Eye corrosion	-	0.9353	93.53%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.5259	52.59%
Skin corrosion	-	0.8901	89.01%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6477	64.77%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6463	64.63%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7511	75.11%
Acute Oral Toxicity (c)	IV	0.3862	38.62%
Estrogen receptor binding	-	0.7246	72.46%
Androgen receptor binding	-	0.8160	81.60%
Thyroid receptor binding	-	0.5374	53.74%
Glucocorticoid receptor binding	-	0.4843	48.43%
Aromatase binding	-	0.8053	80.53%
PPAR gamma	-	0.6313	63.13%
Honey bee toxicity	-	0.8614	86.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7058	70.58%

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	88.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.66%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585391
• LOTUS: LTS0150980
• wikiData: Q77421391