Zygosporamide

Details

• Internal ID: d455a964-ed00-49db-9772-0d5c5484e462
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R,12S,15S)-3,12-dibenzyl-6,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
• InChI: InChI=1S/C36H50N4O6/c1-22(2)17-27-32(41)37-28(18-23(3)4)33(42)40-30(21-26-15-11-8-12-16-26)36(45)46-31(19-24(5)6)35(44)39-29(34(43)38-27)20-25-13-9-7-10-14-25/h7-16,22-24,27-31H,17-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)(H,40,42)/t27-,28+,29+,30+,31+/m1/s1
• InChI Key: CKEAPQMIPHEQRF-LVIOGHJBSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀N₄O₆
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37303533 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• (3S,6S,9R,12S,15S)-3,12-dibenzyl-6,9,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
• RefChem:196290
• CHEMBL504859
• SCHEMBL30789036
• CHEBI:226847

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8897	88.97%
Caco-2	-	0.8077	80.77%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5212	52.12%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8818	88.18%
BSEP inhibitior	+	0.9647	96.47%
P-glycoprotein inhibitior	+	0.8109	81.09%
P-glycoprotein substrate	-	0.5166	51.66%
CYP3A4 substrate	-	0.5147	51.47%
CYP2C9 substrate	+	0.5790	57.90%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.7823	78.23%
CYP2C9 inhibition	-	0.9048	90.48%
CYP2C19 inhibition	-	0.7854	78.54%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.9241	92.41%
CYP2C8 inhibition	-	0.8499	84.99%
CYP inhibitory promiscuity	-	0.8735	87.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8007	80.07%
Carcinogenicity (trinary)	Non-required	0.6364	63.64%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9363	93.63%
Skin irritation	-	0.8140	81.40%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8180	81.80%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5149	51.49%
Acute Oral Toxicity (c)	III	0.5846	58.46%
Estrogen receptor binding	+	0.7610	76.10%
Androgen receptor binding	+	0.6897	68.97%
Thyroid receptor binding	+	0.5615	56.15%
Glucocorticoid receptor binding	+	0.7312	73.12%
Aromatase binding	+	0.5339	53.39%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.8714	87.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7958	79.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.97%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.74%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.25%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16095079
• LOTUS: LTS0170523
• wikiData: Q104962194