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N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide

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 9f616671-6941-40a4-987a-be1cd558e766
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide
SMILES (Canonical) CC1C(C(=O)OC(C(=O)OC(C(C(C(=O)OC(C(=O)O1)C(C)C)(C)C)O)CC2=CC=CC=C2)C)NC(=O)C3=C(C(=CC=C3)NC=O)O
SMILES (Isomeric) C[C@H]1[C@@H](C(=O)O[C@H](C(=O)O[C@H]([C@@H](C(C(=O)O[C@H](C(=O)O1)C(C)C)(C)C)O)CC2=CC=CC=C2)C)NC(=O)C3=C(C(=CC=C3)NC=O)O
InChI InChI=1S/C33H40N2O12/c1-17(2)26-31(42)44-18(3)24(35-28(39)21-13-10-14-22(25(21)37)34-16-36)30(41)45-19(4)29(40)46-23(15-20-11-8-7-9-12-20)27(38)33(5,6)32(43)47-26/h7-14,16-19,23-24,26-27,37-38H,15H2,1-6H3,(H,34,36)(H,35,39)/t18-,19-,23-,24-,26-,27-/m0/s1
InChI Key KHAIDUWWKKROCZ-YVTBCLTRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40N2O12
Molecular Weight 656.70 g/mol
Exact Mass 656.25812472 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7503 75.03%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6711 67.11%
OATP2B1 inhibitior + 0.7130 71.30%
OATP1B1 inhibitior + 0.7016 70.16%
OATP1B3 inhibitior + 0.9053 90.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7816 78.16%
P-glycoprotein substrate + 0.7366 73.66%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7852 78.52%
CYP2C9 inhibition - 0.7697 76.97%
CYP2C19 inhibition - 0.8385 83.85%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition - 0.8673 86.73%
CYP2C8 inhibition + 0.6548 65.48%
CYP inhibitory promiscuity - 0.7340 73.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8343 83.43%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9303 93.03%
Skin irritation - 0.8391 83.91%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4829 48.29%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8584 85.84%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6124 61.24%
Acute Oral Toxicity (c) III 0.6668 66.68%
Estrogen receptor binding + 0.8250 82.50%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding + 0.6816 68.16%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.5678 56.78%
PPAR gamma + 0.7900 79.00%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9265 92.65%

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%
CHEMBL221 P23219 Cyclooxygenase-1 95.90% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.19% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.79% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.01% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.86% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.64% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.43% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.02% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.90% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL2535 P11166 Glucose transporter 83.91% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL5028 O14672 ADAM10 83.59% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 83.26% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.09% 91.19%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.03% 85.83%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.42% 85.11%
CHEMBL3891 P07384 Calpain 1 81.25% 93.04%
CHEMBL3308 P55212 Caspase-6 80.72% 97.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.27% 95.50%

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 162902469
LOTUS LTS0059918
wikiData Q105141069