Athamantin

Details

• Internal ID: 4ae34270-1301-4c0a-becc-e8bb1616309c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
• SMILES (Isomeric): CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
• InChI: InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3
• InChI Key: KPLBOWKEQXYXSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₇
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19915329 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• MEGxp0_001555
• SCHEMBL10028468
• ACon1_002149
• AKOS040735484
• [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.5831	58.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9410	94.10%
P-glycoprotein inhibitior	+	0.8419	84.19%
P-glycoprotein substrate	-	0.6721	67.21%
CYP3A4 substrate	+	0.5448	54.48%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8398	83.98%
CYP3A4 inhibition	-	0.5782	57.82%
CYP2C9 inhibition	-	0.5324	53.24%
CYP2C19 inhibition	+	0.5579	55.79%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.5502	55.02%
CYP2C8 inhibition	-	0.7412	74.12%
CYP inhibitory promiscuity	-	0.5556	55.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4217	42.17%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.8231	82.31%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.5228	52.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7818	78.18%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7512	75.12%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6695	66.95%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	+	0.7212	72.12%
Thyroid receptor binding	+	0.5606	56.06%
Glucocorticoid receptor binding	+	0.8424	84.24%
Aromatase binding	+	0.5959	59.59%
PPAR gamma	+	0.6493	64.93%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9869	98.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.16%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.03%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	86.21%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.29%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.35%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.69%	97.79%

Plants that contains it

• Peucedanum oreoselinum

Cross-Links

• PubChem: 5088569
• LOTUS: LTS0016575
• wikiData: Q105144276