PlantaeDB Logo
Login Sign-up

Bromoalterochromide A''

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 90238161-ce7c-47ab-8ae0-75043181220d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(2-amino-2-oxoethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC2=CC(=C(C=C2)O)Br
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)/C=C/C=C/C=C/C=C/C2=CC(=C(C=C2)O)Br
InChI InChI=1S/C37H48BrN7O10/c1-19(2)30-35(52)42-24(17-27(39)47)33(50)41-25(18-28(40)48)34(51)45-31(20(3)4)37(54)55-21(5)32(36(53)44-30)43-29(49)13-11-9-7-6-8-10-12-22-14-15-26(46)23(38)16-22/h6-16,19-21,24-25,30-32,46H,17-18H2,1-5H3,(H2,39,47)(H2,40,48)(H,41,50)(H,42,52)(H,43,49)(H,44,53)(H,45,51)/b8-6+,9-7+,12-10+,13-11+/t21-,24+,25+,30+,31+,32+/m1/s1
InChI Key DTWSFVFVDGAUJA-DEZGTJEFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H48BrN7O10
Molecular Weight 830.70 g/mol
Exact Mass 829.26460 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Bromoalterochromide A''

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8232 82.32%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3898 38.98%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9729 97.29%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.7426 74.26%
CYP3A4 substrate + 0.6379 63.79%
CYP2C9 substrate - 0.6256 62.56%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.6167 61.67%
CYP2C9 inhibition - 0.8473 84.73%
CYP2C19 inhibition - 0.8060 80.60%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8377 83.77%
CYP2C8 inhibition + 0.5995 59.95%
CYP inhibitory promiscuity - 0.8398 83.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7534 75.34%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.8044 80.44%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4309 43.09%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8728 87.28%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding + 0.7929 79.29%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding + 0.6419 64.19%
Glucocorticoid receptor binding + 0.6566 65.66%
Aromatase binding + 0.5813 58.13%
PPAR gamma + 0.7600 76.00%
Honey bee toxicity - 0.8121 81.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8307 83.07%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.91% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.95% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.03% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.90% 99.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.82% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.53% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.05% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.65% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 86.49% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.92% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.81% 86.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.90% 80.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.51% 99.15%
CHEMBL1949 P62937 Cyclophilin A 83.49% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.27% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.14% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.00% 89.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.65% 94.80%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.19% 92.88%

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 139588686
LOTUS LTS0227031
wikiData Q105209626