Cedrusinin triacetate

Details

• Internal ID: d30fe114-b36a-46a0-9a62-c7b179b0ab07
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
• SMILES (Canonical): CC(=O)OCCCC1=CC2=C(C=C1)OC(C2COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC
• SMILES (Isomeric): CC(=O)OCCCC1=CC2=C(C=C1)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC
• InChI: InChI=1S/C25H28O8/c1-15(26)30-11-5-6-18-7-9-22-20(12-18)21(14-31-16(2)27)25(33-22)19-8-10-23(32-17(3)28)24(13-19)29-4/h7-10,12-13,21,25H,5-6,11,14H2,1-4H3/t21-,25+/m0/s1
• InChI Key: RPGAWEBIJRTSRG-SQJMNOBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₈
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17841785 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.90
• 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	+	0.9874	98.74%
Caco-2	-	0.5483	54.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7946	79.46%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8084	80.84%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9891	98.91%
P-glycoprotein inhibitior	+	0.9362	93.62%
P-glycoprotein substrate	-	0.5164	51.64%
CYP3A4 substrate	+	0.6623	66.23%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.7502	75.02%
CYP3A4 inhibition	-	0.7188	71.88%
CYP2C9 inhibition	+	0.7438	74.38%
CYP2C19 inhibition	+	0.6844	68.44%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.5606	56.06%
CYP2C8 inhibition	+	0.8500	85.00%
CYP inhibitory promiscuity	+	0.6592	65.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5612	56.12%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.8657	86.57%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7884	78.84%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7047	70.47%
Acute Oral Toxicity (c)	III	0.5483	54.83%
Estrogen receptor binding	+	0.8282	82.82%
Androgen receptor binding	+	0.6876	68.76%
Thyroid receptor binding	+	0.6309	63.09%
Glucocorticoid receptor binding	+	0.8824	88.24%
Aromatase binding	-	0.5678	56.78%
PPAR gamma	+	0.5822	58.22%
Honey bee toxicity	-	0.7733	77.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9708	97.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.88%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.77%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.45%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.53%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.49%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.23%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.86%	89.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.85%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.04%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.23%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.61%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.45%	89.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.30%	92.62%

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: 101932601
• NPASS: NPC44715
• LOTUS: LTS0122213
• wikiData: Q104403585