Cordycecin A

Details

• Internal ID: 6a94509e-4d76-420c-9d85-d9b9e98fa2c1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,9,15-tris(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39)/t22-,23-,24-,25+,26+,27+/m0/s1
• InChI Key: WBSKRKWHUWMBFP-VYLWARHZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₇N₃O₉
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.40948040 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8780	87.80%
Caco-2	-	0.7919	79.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5323	53.23%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5976	59.76%
P-glycoprotein inhibitior	+	0.6639	66.39%
P-glycoprotein substrate	-	0.6468	64.68%
CYP3A4 substrate	-	0.6149	61.49%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.9786	97.86%
CYP2C9 inhibition	-	0.9310	93.10%
CYP2C19 inhibition	-	0.9151	91.51%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.9588	95.88%
CYP2C8 inhibition	-	0.9888	98.88%
CYP inhibitory promiscuity	-	0.9799	97.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8107	81.07%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4886	48.86%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6556	65.56%
skin sensitisation	-	0.8855	88.55%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4729	47.29%
Acute Oral Toxicity (c)	I	0.5874	58.74%
Estrogen receptor binding	+	0.7186	71.86%
Androgen receptor binding	+	0.5897	58.97%
Thyroid receptor binding	+	0.5693	56.93%
Glucocorticoid receptor binding	+	0.6851	68.51%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.6115	61.15%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7487	74.87%

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	95.13%	97.25%
CHEMBL3837	P07711	Cathepsin L	90.61%	96.61%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL1949	P62937	Cyclophilin A	87.31%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.03%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.53%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.92%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587650
• LOTUS: LTS0209436
• wikiData: Q77571211