Cedronolactone D

Details

• Internal ID: 736bef23-483e-42e3-96c0-df0b66bd7da2
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1R,4S,5R,7S,10S,11R,12R,13S,14S,18S,20R)-7,11,14,20-tetrahydroxy-4,13,17-trimethyl-3,9-dioxapentacyclo[10.8.0.01,5.04,10.013,18]icos-16-ene-8,15-dione
• InChI: InChI=1S/C21H28O8/c1-8-4-10(22)16(26)19(2)9(8)5-13(24)21-7-28-20(3)12(21)6-11(23)18(27)29-17(20)14(25)15(19)21/h4,9,11-17,23-26H,5-7H2,1-3H3/t9-,11-,12-,13+,14+,15+,16+,17-,19-,20-,21+/m0/s1
• InChI Key: JQRXDXNJURQDRN-JBAAVECLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₈
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.17841785 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.68
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEMBL470546

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	-	0.7016	70.16%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8864	88.64%
BSEP inhibitior	-	0.6769	67.69%
P-glycoprotein inhibitior	-	0.6995	69.95%
P-glycoprotein substrate	+	0.6540	65.40%
CYP3A4 substrate	+	0.6647	66.47%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.8199	81.99%
CYP2C9 inhibition	-	0.8845	88.45%
CYP2C19 inhibition	-	0.9235	92.35%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.9191	91.91%
CYP2C8 inhibition	-	0.7640	76.40%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4385	43.85%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9542	95.42%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.7364	73.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6821	68.21%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5382	53.82%
skin sensitisation	-	0.8479	84.79%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8483	84.83%
Acute Oral Toxicity (c)	I	0.4050	40.50%
Estrogen receptor binding	+	0.8913	89.13%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.7582	75.82%
Aromatase binding	+	0.6353	63.53%
PPAR gamma	+	0.5622	56.22%
Honey bee toxicity	-	0.7840	78.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9843	98.43%

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	92.25%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.07%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.46%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.50%	97.21%
CHEMBL1951	P21397	Monoamine oxidase A	83.34%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.83%	81.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.35%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.09%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575518
• LOTUS: LTS0061200
• wikiData: Q105133641