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Beauvericin D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 338bbd69-8ea6-4bde-8ce1-7882f6892bae
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10-dimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CC(C)C1C(=O)NC(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4
SMILES (Isomeric) CC(C)[C@@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4
InChI InChI=1S/C44H55N3O9/c1-27(2)36-39(48)45-33(24-30-18-12-9-13-19-30)42(51)55-37(28(3)4)40(49)47(8)35(26-32-22-16-11-17-23-32)44(53)56-38(29(5)6)41(50)46(7)34(43(52)54-36)25-31-20-14-10-15-21-31/h9-23,27-29,33-38H,24-26H2,1-8H3,(H,45,48)/t33-,34-,35-,36+,37+,38+/m0/s1
InChI Key CPKHOIZGUQVKAF-YAQJXRFXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H55N3O9
Molecular Weight 769.90 g/mol
Exact Mass 769.39383034 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

2D Structure

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2D Structure of Beauvericin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8658 86.58%
Caco-2 - 0.7477 74.77%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5207 52.07%
OATP2B1 inhibitior + 0.7124 71.24%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.8397 83.97%
P-glycoprotein substrate + 0.5888 58.88%
CYP3A4 substrate + 0.5506 55.06%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.7301 73.01%
CYP2C9 inhibition - 0.8518 85.18%
CYP2C19 inhibition - 0.7593 75.93%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition - 0.9123 91.23%
CYP inhibitory promiscuity - 0.9024 90.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7507 75.07%
Carcinogenicity (trinary) Non-required 0.6158 61.58%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7418 74.18%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6526 65.26%
skin sensitisation - 0.9086 90.86%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7587 75.87%
Nephrotoxicity - 0.6988 69.88%
Acute Oral Toxicity (c) III 0.7072 70.72%
Estrogen receptor binding + 0.7213 72.13%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding + 0.5798 57.98%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.5178 51.78%
PPAR gamma + 0.7494 74.94%
Honey bee toxicity - 0.9053 90.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8011 80.11%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.51% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.15% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.54% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 88.35% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.71% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.53% 94.45%
CHEMBL1949 P62937 Cyclophilin A 84.52% 98.57%
CHEMBL4072 P07858 Cathepsin B 81.87% 93.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 3007986
LOTUS LTS0140141
wikiData Q104967609