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[(2S)-1-[(2R,3S,4R,5R)-3,4-diacetyloxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-5-[(2R)-2-(methanidylideneamino)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methylidyneazanium

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 40082331-ba10-4d49-bcf5-1176adce79fc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(2S)-1-[(2R,3S,4R,5R)-3,4-diacetyloxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-5-[(2R)-2-(methanidylideneamino)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methylidyneazanium
SMILES (Canonical) CC(C)C(C(=O)OC(COC(=O)C(C(C)C)O)C(C(C(COC(=O)C(C(C)C)O)OC(=O)C(C(C)C)[N+]#C)OC(=O)C)OC(=O)C)N=[CH-]
SMILES (Isomeric) CC(C)[C@H](C(=O)O[C@H](COC(=O)[C@H](C(C)C)O)[C@H]([C@H]([C@@H](COC(=O)[C@@H](C(C)C)O)OC(=O)[C@H](C(C)C)[N+]#C)OC(=O)C)OC(=O)C)N=[CH-]
InChI InChI=1S/C32H50N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h11-12,15-18,21-28,37-38H,13-14H2,1-10H3/t21-,22-,23-,24+,25+,26-,27-,28+/m1/s1
InChI Key NUTPMBHFPSMMJF-NQSJWNNLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H50N2O14
Molecular Weight 686.70 g/mol
Exact Mass 686.32620427 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[(2R,3S,4R,5R)-3,4-diacetyloxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-5-[(2R)-2-(methanidylideneamino)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methylidyneazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8290 82.90%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8831 88.31%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8782 87.82%
P-glycoprotein inhibitior + 0.7241 72.41%
P-glycoprotein substrate - 0.6631 66.31%
CYP3A4 substrate + 0.5740 57.40%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8737 87.37%
CYP3A4 inhibition - 0.7704 77.04%
CYP2C9 inhibition - 0.8492 84.92%
CYP2C19 inhibition - 0.8217 82.17%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8498 84.98%
CYP2C8 inhibition - 0.7071 70.71%
CYP inhibitory promiscuity - 0.9425 94.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6776 67.76%
Carcinogenicity (trinary) Non-required 0.6286 62.86%
Eye corrosion - 0.9189 91.89%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.8993 89.93%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5532 55.32%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5972 59.72%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.7178 71.78%
Acute Oral Toxicity (c) III 0.6563 65.63%
Estrogen receptor binding + 0.7522 75.22%
Androgen receptor binding + 0.6262 62.62%
Thyroid receptor binding + 0.5555 55.55%
Glucocorticoid receptor binding + 0.6723 67.23%
Aromatase binding + 0.5985 59.85%
PPAR gamma + 0.6471 64.71%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.7986 79.86%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.32% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.21% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.10% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.22% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.56% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.66% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 82.03% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.22% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.78% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 80.27% 89.63%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.09% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.06% 82.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.02% 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 163190230
LOTUS LTS0124105
wikiData Q105186019