Cladobotrin II

Details

• Internal ID: f543c051-04dd-4bcd-b1a3-228eb6bd4b12
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-5-methyl-6-oxo-2-[(E)-prop-1-enyl]pyran-3-carbaldehyde
• SMILES (Canonical): CC=CC1=C(C(=C(C(=O)O1)C)OC)C=O
• SMILES (Isomeric): C/C=C/C1=C(C(=C(C(=O)O1)C)OC)C=O
• InChI: InChI=1S/C11H12O4/c1-4-5-9-8(6-12)10(14-3)7(2)11(13)15-9/h4-6H,1-3H3/b5-4+
• InChI Key: WRUSPRWTCGCGGF-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 4-methoxy-5-methyl-6-oxo-2-[(E)-prop-1-enyl]pyran-3-carbaldehyde
• 4-methoxy-5-methyl-6-oxo-2-((E)-prop-1-enyl)pyran-3-carbaldehyde
• RefChem:126686
• 16266-38-8
• CHEBI:210995

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.6865	68.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8682	86.82%
P-glycoprotein inhibitior	-	0.8835	88.35%
P-glycoprotein substrate	-	0.9242	92.42%
CYP3A4 substrate	-	0.5431	54.31%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8158	81.58%
CYP2C9 inhibition	-	0.9622	96.22%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	+	0.5263	52.63%
CYP2C8 inhibition	-	0.8659	86.59%
CYP inhibitory promiscuity	-	0.6153	61.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.5873	58.73%
Eye corrosion	-	0.8330	83.30%
Eye irritation	+	0.7478	74.78%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6388	63.88%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9186	91.86%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5226	52.26%
Acute Oral Toxicity (c)	II	0.6022	60.22%
Estrogen receptor binding	+	0.6337	63.37%
Androgen receptor binding	-	0.5458	54.58%
Thyroid receptor binding	-	0.6971	69.71%
Glucocorticoid receptor binding	-	0.7049	70.49%
Aromatase binding	+	0.5432	54.32%
PPAR gamma	-	0.6098	60.98%
Honey bee toxicity	-	0.8339	83.39%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9417	94.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.73%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.60%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.87%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.03%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10058877
• LOTUS: LTS0006240
• wikiData: Q77520529