PlantaeDB Logo
Login Sign-up

Taromycin B

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 f93e3975-ecca-4ee2-b2cd-0f88fdf1ab8c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-(6-methylocta-2,4-dienoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t31?,32-,33-,34-,35-,42+,44+,45-,46+,47+,48+,49+,59+,60+/m1/s1
InChI Key FERWSKLZJQKSKR-FUUISUMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C71H93Cl2N17O25
Molecular Weight 1655.50 g/mol
Exact Mass 1653.5905569 g/mol
Topological Polar Surface Area (TPSA) 682.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -4.27
H-Bond Acceptor 23
H-Bond Donor 21
Rotatable Bonds 30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Taromycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9024 90.24%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3233 32.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8003 80.03%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9658 96.58%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8757 87.57%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition + 0.5682 56.82%
CYP2C9 inhibition - 0.7709 77.09%
CYP2C19 inhibition - 0.7106 71.06%
CYP2D6 inhibition - 0.8594 85.94%
CYP1A2 inhibition - 0.8097 80.97%
CYP2C8 inhibition + 0.8484 84.84%
CYP inhibitory promiscuity - 0.6691 66.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.4554 45.54%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8539 85.39%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6724 67.24%
Acute Oral Toxicity (c) III 0.5781 57.81%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7674 76.74%
Thyroid receptor binding + 0.7860 78.60%
Glucocorticoid receptor binding + 0.8349 83.49%
Aromatase binding + 0.8119 81.19%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.6126 61.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9516 95.16%

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 99.80% 91.11%
CHEMBL3837 P07711 Cathepsin L 99.12% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.07% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.96% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 95.26% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.18% 96.90%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.17% 96.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.85% 89.62%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.11% 97.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.91% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.76% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 89.93% 96.28%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 89.85% 92.32%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.50% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.46% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL4530 P00488 Coagulation factor XIII 87.84% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.53% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.35% 97.31%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 86.88% 95.20%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.02% 92.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.80% 88.42%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 85.41% 98.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.10% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.98% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.81% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 84.37% 98.59%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.96% 98.05%
CHEMBL2443 P49862 Kallikrein 7 83.94% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.88% 93.18%
CHEMBL4801 P29466 Caspase-1 82.87% 96.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.43% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.24% 100.00%
CHEMBL222 P23975 Norepinephrine transporter 80.69% 96.06%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.49% 95.00%
CHEMBL1949 P62937 Cyclophilin A 80.32% 98.57%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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 139589510
LOTUS LTS0086077
wikiData Q104994161