Taxlllaid D

Details

• Internal ID: f2635d66-b3ca-408e-98ca-20bc628f4935
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-4-methylpentanamide
• InChI: InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)/t27-,28-,29+,31-,32+,33+,34-,36-/m0/s1
• InChI Key: ZXDPIOZVFRMFBK-WRWGTOLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₉N₇O₉
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.51567680 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8829	88.29%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5330	53.30%
OATP2B1 inhibitior	+	0.5702	57.02%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.9280	92.80%
P-glycoprotein inhibitior	+	0.7809	78.09%
P-glycoprotein substrate	+	0.7651	76.51%
CYP3A4 substrate	+	0.6152	61.52%
CYP2C9 substrate	-	0.7941	79.41%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.5990	59.90%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.8823	88.23%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.9336	93.36%
CYP2C8 inhibition	-	0.5945	59.45%
CYP inhibitory promiscuity	-	0.9525	95.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.6827	68.27%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.7989	79.89%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8704	87.04%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6107	61.07%
Acute Oral Toxicity (c)	III	0.6646	66.46%
Estrogen receptor binding	+	0.7800	78.00%
Androgen receptor binding	+	0.6764	67.64%
Thyroid receptor binding	+	0.5711	57.11%
Glucocorticoid receptor binding	+	0.7087	70.87%
Aromatase binding	+	0.6142	61.42%
PPAR gamma	+	0.7585	75.85%
Honey bee toxicity	-	0.8584	85.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6450	64.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.33%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.40%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	87.35%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.00%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.50%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.51%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122205189
• LOTUS: LTS0046784
• wikiData: Q77420766