Agatharesinol tetraacetate

Details

• Internal ID: 2340eb8c-eac0-4d24-8b7a-eefed61f37a2
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [(E,2S,3S)-2-acetyloxy-3,5-bis(4-acetyloxyphenyl)pent-4-enyl] acetate
• SMILES (Canonical): CC(=O)OCC(C(C=CC1=CC=C(C=C1)OC(=O)C)C2=CC=C(C=C2)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@H]([C@@H](/C=C/C1=CC=C(C=C1)OC(=O)C)C2=CC=C(C=C2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H26O8/c1-16(26)30-15-25(33-19(4)29)24(21-8-12-23(13-9-21)32-18(3)28)14-7-20-5-10-22(11-6-20)31-17(2)27/h5-14,24-25H,15H2,1-4H3/b14-7+/t24-,25+/m0/s1
• InChI Key: PJCBYROINUEMCX-PRANAVDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₈
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.16276778 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.5730	57.30%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8788	87.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.8701	87.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9773	97.73%
P-glycoprotein inhibitior	+	0.8601	86.01%
P-glycoprotein substrate	-	0.8371	83.71%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8791	87.91%
CYP3A4 inhibition	-	0.5457	54.57%
CYP2C9 inhibition	-	0.5481	54.81%
CYP2C19 inhibition	-	0.5491	54.91%
CYP2D6 inhibition	-	0.9015	90.15%
CYP1A2 inhibition	+	0.6045	60.45%
CYP2C8 inhibition	-	0.8068	80.68%
CYP inhibitory promiscuity	+	0.6337	63.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7257	72.57%
Carcinogenicity (trinary)	Non-required	0.6334	63.34%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9228	92.28%
Skin irritation	-	0.8981	89.81%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8657	86.57%
Micronuclear	-	0.6651	66.51%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7333	73.33%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5806	58.06%
Acute Oral Toxicity (c)	IV	0.5535	55.35%
Estrogen receptor binding	+	0.8722	87.22%
Androgen receptor binding	+	0.7664	76.64%
Thyroid receptor binding	+	0.6578	65.78%
Glucocorticoid receptor binding	+	0.8683	86.83%
Aromatase binding	-	0.5381	53.81%
PPAR gamma	+	0.5572	55.72%
Honey bee toxicity	-	0.6714	67.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	96.28%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.26%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.17%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	80.99%	90.17%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 101932604
• NPASS: NPC62874
• LOTUS: LTS0264486
• wikiData: Q104403584