PlantaeDB Logo
Login Sign-up

(1S,2R,19R,22R,34S,37R,40R,52S)-64-[6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid

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 4c0afc0f-2368-41e7-8ccf-f400da44117d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,2R,19R,22R,34S,37R,40R,52S)-64-[6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56-,57-,58-,59+,60+,61+,62?,63-,64?,65?,67?,76?/m1/s1
InChI Key GXCQQHJHUPWIIR-DDTRUKMISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C76H76Cl2N8O24
Molecular Weight 1556.40 g/mol
Exact Mass 1554.4349507 g/mol
Topological Polar Surface Area (TPSA) 498.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 23
H-Bond Donor 18
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,19R,22R,34S,37R,40R,52S)-64-[6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6924 69.24%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3698 36.98%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.9587 95.87%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8177 81.77%
CYP3A4 substrate + 0.7549 75.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8360 83.60%
CYP3A4 inhibition - 0.6805 68.05%
CYP2C9 inhibition - 0.8394 83.94%
CYP2C19 inhibition - 0.7592 75.92%
CYP2D6 inhibition - 0.8513 85.13%
CYP1A2 inhibition - 0.8049 80.49%
CYP2C8 inhibition + 0.8880 88.80%
CYP inhibitory promiscuity - 0.6001 60.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5032 50.32%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7390 73.90%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6115 61.15%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6830 68.30%
Acute Oral Toxicity (c) III 0.6043 60.43%
Estrogen receptor binding + 0.6888 68.88%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.7185 71.85%
Glucocorticoid receptor binding + 0.7409 74.09%
Aromatase binding + 0.6733 67.33%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6475 64.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6445 64.45%
Fish aquatic toxicity + 0.9719 97.19%

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 99.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.13% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.19% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.05% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 93.86% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.61% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.47% 85.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.59% 85.31%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.45% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.02% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.78% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.89% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL4208 P20618 Proteasome component C5 87.19% 90.00%
CHEMBL5957 P21589 5'-nucleotidase 86.07% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 85.59% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.39% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.26% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 83.59% 95.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.63% 91.71%
CHEMBL4530 P00488 Coagulation factor XIII 82.58% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.18% 92.29%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.13% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.91% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.61% 99.23%

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 139587529
LOTUS LTS0243792
wikiData Q77568465