PlantaeDB Logo
Login Sign-up

N-[(7R,10S,15R)-15-benzyl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3,10-di(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

Top
Internal ID 062b79a0-062d-4f65-b716-208adeec09f1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(7R,10S,15R)-15-benzyl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3,10-di(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(C)C)NC(=O)C3=C(C(=CC=C3)NC=O)O
SMILES (Isomeric) C[C@@H]1C(C(=O)OC(C(=O)O[C@@H](C(C(C(=O)O[C@H](C(=O)O1)C(C)C)(C)C)O)CC2=CC=CC=C2)C(C)C)NC(=O)C3=C(C(=CC=C3)NC=O)O
InChI InChI=1S/C35H44N2O12/c1-18(2)27-33(44)47-24(16-21-12-9-8-10-13-21)29(40)35(6,7)34(45)49-28(19(3)4)32(43)46-20(5)25(31(42)48-27)37-30(41)22-14-11-15-23(26(22)39)36-17-38/h8-15,17-20,24-25,27-29,39-40H,16H2,1-7H3,(H,36,38)(H,37,41)/t20-,24-,25?,27?,28+,29?/m1/s1
InChI Key SVFSHXNTOKYNKD-QKGIMTPBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44N2O12
Molecular Weight 684.70 g/mol
Exact Mass 684.28942484 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7503 75.03%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6711 67.11%
OATP2B1 inhibitior + 0.7135 71.35%
OATP1B1 inhibitior + 0.7049 70.49%
OATP1B3 inhibitior + 0.9053 90.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.7847 78.47%
P-glycoprotein substrate + 0.7128 71.28%
CYP3A4 substrate + 0.6476 64.76%
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 + 0.5979 59.79%
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 - 0.9272 92.72%
Skin irritation - 0.8391 83.91%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5170 51.70%
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 - 0.6168 61.68%
Acute Oral Toxicity (c) III 0.6668 66.68%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.6844 68.44%
Thyroid receptor binding + 0.6637 66.37%
Glucocorticoid receptor binding + 0.7820 78.20%
Aromatase binding + 0.5670 56.70%
PPAR gamma + 0.7876 78.76%
Honey bee toxicity - 0.7761 77.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9265 92.65%

Targets

Top

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 98.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.94% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.13% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.93% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.44% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.59% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.41% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL3308 P55212 Caspase-6 84.65% 97.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.34% 96.47%
CHEMBL3891 P07384 Calpain 1 84.19% 93.04%
CHEMBL5028 O14672 ADAM10 83.48% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.50% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 81.92% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.74% 85.11%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.56% 85.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%

Plants that contains it

Top
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

Top
PubChem 162859849
LOTUS LTS0248797
wikiData Q105261946