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3874 H2

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 16433f2b-7a6a-4042-8456-93eee893a662
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,11,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H88N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(77-58-55(72)53(60)54(71)38(3)76-58)33-50-52(57(73)74)49(69)35-59(75,79-50)34-46(67)30-44(65)28-41(62)19-17-20-42(63)29-45(66)32-51(70)78-56(36)37(2)22-27-43(64)31-48(68)39-23-25-40(61-4)26-24-39/h5-16,18,21,23-26,36-38,41-47,49-50,52-56,58,61-67,69,71-72,75H,17,19-20,22,27-35,60H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8+,13-11+,14-12+,18-15+,21-16+/t36?,37?,38-,41?,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChI Key PBOTZSALXHPXBI-HSHSQRBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C59H88N2O18
Molecular Weight 1113.30 g/mol
Exact Mass 1112.60321396 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3874 H2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9346 93.46%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.3587 35.87%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8531 85.31%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9724 97.24%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8089 80.89%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9142 91.42%
CYP2C19 inhibition - 0.8794 87.94%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.8703 87.03%
CYP2C8 inhibition + 0.8743 87.43%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5519 55.19%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7937 79.37%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7533 75.33%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7760 77.60%
Acute Oral Toxicity (c) III 0.6651 66.51%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.5365 53.65%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7989 79.89%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8149 81.49%
Honey bee toxicity - 0.6528 65.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5353 53.53%
Fish aquatic toxicity + 0.9278 92.78%

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 99.22% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.31% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.90% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.16% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.29% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.50% 91.49%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.96% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.06% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 87.87% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.34% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.57% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.40% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.20% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.90% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.65% 96.90%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.44% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.00% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.70% 91.07%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 82.33% 92.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.42% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.30% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.67% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.60% 95.71%

Plants that contains it

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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

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PubChem 9812157
LOTUS LTS0146967
wikiData Q77281066