Cadopherone D

Details

• Internal ID: 7d3d231d-4d2d-41ce-b3a9-be31bd275129
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (6S,7R,7aS)-4-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-3-one
• InChI: InChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-13(11)14)8(3)9(4)16-12/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10-/m0/s1
• InChI Key: AAHWXJUQSQBIIS-CFEUDACVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9190	91.90%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5726	57.26%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7771	77.71%
P-glycoprotein inhibitior	-	0.8503	85.03%
P-glycoprotein substrate	-	0.8049	80.49%
CYP3A4 substrate	-	0.5905	59.05%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.8080	80.80%
CYP2C9 inhibition	-	0.7725	77.25%
CYP2C19 inhibition	-	0.6991	69.91%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	+	0.7121	71.21%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.5334	53.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.9622	96.22%
Eye irritation	-	0.5230	52.30%
Skin irritation	-	0.5193	51.93%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6068	60.68%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6024	60.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5576	55.76%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	-	0.5221	52.21%
Androgen receptor binding	+	0.5500	55.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7402	74.02%
Aromatase binding	-	0.8995	89.95%
PPAR gamma	-	0.8193	81.93%
Honey bee toxicity	-	0.9011	90.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9670	96.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.28%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.28%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590914
• LOTUS: LTS0218155
• wikiData: Q104907938