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Beauvenniatin F

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 6cfb31fe-5cfe-4053-b3bd-c6e452a13a0e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12R,15S,18R)-3-benzyl-6,12,18-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-9,15-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)CC)C(C)C)C)C(C)CC)C(C)C)C
SMILES (Isomeric) CC[C@H](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@@H](C)CC)C(C)C)C)[C@@H](C)CC)C(C)C)C
InChI InChI=1S/C40H63N3O9/c1-14-25(8)32-35(44)41(11)29(22-28-20-18-17-19-21-28)38(47)50-33(26(9)15-2)36(45)42(12)31(24(6)7)40(49)52-34(27(10)16-3)37(46)43(13)30(23(4)5)39(48)51-32/h17-21,23-27,29-34H,14-16,22H2,1-13H3/t25-,26-,27-,29-,30-,31-,32+,33+,34+/m0/s1
InChI Key IDKHVAXRADBCAM-YJNNGBFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H63N3O9
Molecular Weight 729.90 g/mol
Exact Mass 729.45643060 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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(3S,6R,9S,12R,15S,18R)-3-benzyl-6,12,18-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-9,15-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-3-benzyl-6,12,18-tris((2S)-butan-2-yl)-4,10,16-trimethyl-9,15-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
RefChem:116823
CHEBI:219568

2D Structure

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2D Structure of Beauvenniatin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8732 87.32%
Caco-2 - 0.7612 76.12%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4366 43.66%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9454 94.54%
P-glycoprotein inhibitior + 0.8437 84.37%
P-glycoprotein substrate - 0.6092 60.92%
CYP3A4 substrate + 0.5193 51.93%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.8242 82.42%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8821 88.21%
CYP2C8 inhibition - 0.8920 89.20%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7607 76.07%
Carcinogenicity (trinary) Non-required 0.6499 64.99%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7207 72.07%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7462 74.62%
Nephrotoxicity - 0.7011 70.11%
Acute Oral Toxicity (c) III 0.6945 69.45%
Estrogen receptor binding + 0.7505 75.05%
Androgen receptor binding + 0.6872 68.72%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.7351 73.51%
Aromatase binding + 0.5741 57.41%
PPAR gamma + 0.6920 69.20%
Honey bee toxicity - 0.8896 88.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7775 77.75%

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 98.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.37% 85.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.45% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 85.32% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.97% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.84% 85.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.37% 91.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.22% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 60149746
LOTUS LTS0244322
wikiData Q77567999