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(18E,20E,22E,24E,26E,28E,30E)-32-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,2,4,6,12,36-hexahydroxy-17,35-dimethyl-15,38-dioxabicyclo[32.3.1]octatriaconta-18,20,22,24,26,28,30-heptaene-8,14-dione

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 f041a1b1-5b86-4c6a-9554-06d72ce2ec7b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (18E,20E,22E,24E,26E,28E,30E)-32-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,2,4,6,12,36-hexahydroxy-17,35-dimethyl-15,38-dioxabicyclo[32.3.1]octatriaconta-18,20,22,24,26,28,30-heptaene-8,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H86N2O16/c1-35-19-16-14-12-10-8-6-7-9-11-13-15-17-22-46(74-57-55(71)53(60)54(70)39(5)73-57)32-50-38(4)49(67)34-58(72,76-50)51(68)30-45(64)29-44(63)28-42(61)20-18-21-43(62)31-52(69)75-56(35)37(3)27-36(2)47(65)33-48(66)40-23-25-41(59)26-24-40/h6-17,19,22-26,35-39,43-47,49-51,53-57,62-65,67-68,70-72H,18,20-21,27-34,59-60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,19-16+,22-17+/t35?,36?,37?,38?,39-,43?,44?,45?,46?,47?,49?,50?,51?,53+,54-,55+,56?,57?,58?/m1/s1
InChI Key KZVZCHMSOYBYSB-LUAJQICYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H86N2O16
Molecular Weight 1067.30 g/mol
Exact Mass 1066.59773466 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (18E,20E,22E,24E,26E,28E,30E)-32-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,2,4,6,12,36-hexahydroxy-17,35-dimethyl-15,38-dioxabicyclo[32.3.1]octatriaconta-18,20,22,24,26,28,30-heptaene-8,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9249 92.49%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.4166 41.66%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8275 82.75%
CYP3A4 substrate + 0.7284 72.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.9212 92.12%
CYP2C19 inhibition - 0.8723 87.23%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8668 86.68%
CYP2C8 inhibition + 0.8364 83.64%
CYP inhibitory promiscuity - 0.9525 95.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5499 54.99%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8080 80.80%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8698 86.98%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5212 52.12%
Acute Oral Toxicity (c) III 0.6806 68.06%
Estrogen receptor binding + 0.7929 79.29%
Androgen receptor binding + 0.6562 65.62%
Thyroid receptor binding + 0.6533 65.33%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding - 0.5192 51.92%
PPAR gamma + 0.8175 81.75%
Honey bee toxicity - 0.6717 67.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9609 96.09%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.12% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.78% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 93.55% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.32% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.37% 95.93%
CHEMBL4208 P20618 Proteasome component C5 88.28% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.93% 95.48%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.72% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.24% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.67% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.54% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.98% 91.07%
CHEMBL2535 P11166 Glucose transporter 82.21% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 81.84% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 81.72% 94.73%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.97% 91.43%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.34% 100.00%

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 162821022
LOTUS LTS0057889
wikiData Q105148464