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(2R)-2-amino-3-[(1R)-2-[(1S,2S,3S,7S,8R,9S,10S,12R,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl]sulfanylpropanoic 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

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Internal ID 2835f3e5-31d7-4d61-816c-9ddd31684746
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (2R)-2-amino-3-[(1R)-2-[(1S,2S,3S,7S,8R,9S,10S,12R,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl]sulfanylpropanoic acid
SMILES (Canonical) CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC(O)SCC(C(=O)O)N)C)C)C
SMILES (Isomeric) CC[C@H]1[C@@H]([C@H]2[C@](O2)(/C=C/C(=O)[C@@H](C[C@H]([C@@H]([C@@H]([C@H](CC(=O)O1)O)C)O[C@@H]3[C@@H]([C@@H](C[C@@H](O3)C)N(C)C)O)C[C@H](O)SC[C@@H](C(=O)O)N)C)C)C
InChI InChI=1S/C34H58N2O11S/c1-9-26-20(5)31-34(6,47-31)11-10-24(37)17(2)12-21(14-28(40)48-16-22(35)32(42)43)30(19(4)25(38)15-27(39)45-26)46-33-29(41)23(36(7)8)13-18(3)44-33/h10-11,17-23,25-26,28-31,33,38,40-41H,9,12-16,35H2,1-8H3,(H,42,43)/b11-10+/t17-,18+,19-,20+,21+,22+,23-,25+,26+,28-,29-,30-,31+,33-,34-/m1/s1
InChI Key DKHKJOLYHPGNBU-PXFLWNPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H58N2O11S
Molecular Weight 702.90 g/mol
Exact Mass 702.37613184 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-amino-3-[(1R)-2-[(1S,2S,3S,7S,8R,9S,10S,12R,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]-1-hydroxyethyl]sulfanylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5518 55.18%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Lysosomes 0.6808 68.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7881 78.81%
P-glycoprotein inhibitior + 0.7271 72.71%
P-glycoprotein substrate + 0.7660 76.60%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.6571 65.71%
CYP2C9 inhibition - 0.8541 85.41%
CYP2C19 inhibition - 0.8367 83.67%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.8464 84.64%
CYP2C8 inhibition + 0.5377 53.77%
CYP inhibitory promiscuity - 0.9916 99.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5384 53.84%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3888 38.88%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7520 75.20%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9464 94.64%
Acute Oral Toxicity (c) III 0.5467 54.67%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.6525 65.25%
Thyroid receptor binding - 0.5660 56.60%
Glucocorticoid receptor binding + 0.7816 78.16%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9315 93.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.30% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.69% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.16% 90.17%
CHEMBL233 P35372 Mu opioid receptor 94.84% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.08% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.32% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.90% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.01% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.16% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.94% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.05% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 84.21% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.03% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 81.06% 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 139589257
LOTUS LTS0003631
wikiData Q82896426