Cladoacetal A

Details

• Internal ID: 61d017a6-0656-4048-a3a9-e673657e79eb
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (1R,10S,11R)-11-methyl-12,13-dioxatricyclo[8.2.1.02,7]trideca-2(7),3,5,8-tetraen-3-ol
• SMILES (Canonical): CC1C2C=CC3=C(C(O1)O2)C(=CC=C3)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2C=CC3=C([C@H](O1)O2)C(=CC=C3)O
• InChI: InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10+,12-/m1/s1
• InChI Key: MQNPAODYALMZAI-INNHCVQGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL507715
• 1,4-epoxy-1H-2-benzoxocin-10-ol, 3,4-dihydro-3-methyl-, (1R,3R,4S)-
• rel-(1R,3R,4S)-3-methyl-3,4-dihydro-1H-1,4-epoxy-2-benzoxocin-10-ol
• 11-Methyl-12,13-dioxa-tricyclo[8.2.1.0^(2,7)]trideca-2(7),3,5,8-tetraen-3-ol
• (1R,10S,11R)-11-methyl-12,13-dioxatricyclo[8.2.1.02,7]trideca-2(7),3,5,8-tetraen-3-ol
• InChI=1/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10+,12-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8546	85.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5735	57.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9482	94.82%
P-glycoprotein inhibitior	-	0.9265	92.65%
P-glycoprotein substrate	-	0.8299	82.99%
CYP3A4 substrate	-	0.5501	55.01%
CYP2C9 substrate	+	0.5757	57.57%
CYP2D6 substrate	-	0.7825	78.25%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.8484	84.84%
CYP2C19 inhibition	-	0.7199	71.99%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	+	0.6750	67.50%
CYP2C8 inhibition	-	0.7555	75.55%
CYP inhibitory promiscuity	-	0.5843	58.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8926	89.26%
Carcinogenicity (trinary)	Warning	0.3728	37.28%
Eye corrosion	-	0.8581	85.81%
Eye irritation	+	0.7008	70.08%
Skin irritation	+	0.6549	65.49%
Skin corrosion	-	0.8620	86.20%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6603	66.03%
Micronuclear	+	0.6181	61.81%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5832	58.32%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6947	69.47%
Acute Oral Toxicity (c)	III	0.4543	45.43%
Estrogen receptor binding	-	0.6544	65.44%
Androgen receptor binding	-	0.5630	56.30%
Thyroid receptor binding	-	0.6987	69.87%
Glucocorticoid receptor binding	-	0.9224	92.24%
Aromatase binding	-	0.8166	81.66%
PPAR gamma	-	0.6592	65.92%
Honey bee toxicity	-	0.9585	95.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8681	86.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.92%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.36%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.89%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 636736
• LOTUS: LTS0209539
• wikiData: Q77491825