(+)-Dioxosarcoguaiacol, (rel)-

Details

• Internal ID: 60332b98-5d0e-4fc7-bc59-ef12bfb507d7
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: (3aS,5R,8R)-1,1,5,8-tetramethyl-5,6,7,8-tetrahydro-4H-azuleno[6,5-c]dioxol-3a-ol
• InChI: InChI=1S/C15H22O3/c1-9-5-6-11-10(2)8-15(16)13(7-12(9)11)14(3,4)17-18-15/h7,9-10,16H,5-6,8H2,1-4H3/t9-,10-,15+/m1/s1
• InChI Key: WXNXTCLYINNSQL-FCHSOHFDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (+)-Dioxosarcoguaiacol, (rel)-
• (+)-Dioxosarcoguaiacol
• CHEMBL1814551
• Q27136637

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8382	83.82%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4683	46.83%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9066	90.66%
P-glycoprotein inhibitior	-	0.9086	90.86%
P-glycoprotein substrate	-	0.8390	83.90%
CYP3A4 substrate	+	0.5400	54.00%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.8872	88.72%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.7849	78.49%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.5067	50.67%
CYP2C8 inhibition	-	0.7585	75.85%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4713	47.13%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.4858	48.58%
Skin irritation	-	0.5809	58.09%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6427	64.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7199	71.99%
skin sensitisation	-	0.7055	70.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7381	73.81%
Acute Oral Toxicity (c)	III	0.4776	47.76%
Estrogen receptor binding	-	0.6800	68.00%
Androgen receptor binding	-	0.5497	54.97%
Thyroid receptor binding	+	0.6789	67.89%
Glucocorticoid receptor binding	-	0.5312	53.12%
Aromatase binding	-	0.6686	66.86%
PPAR gamma	-	0.6714	67.14%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9052	90.52%

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	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.33%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.99%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.36%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.14%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

• Acorus calamus

Cross-Links

• PubChem: 53344582
• NPASS: NPC230107
• LOTUS: LTS0112043
• wikiData: Q27136637