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(1R,2R,3R,6E,8S,9R,10S,12R,14E,16R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[[(2S,3S,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-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 b2ea518b-ca30-4d1e-bf91-5e0fc87ed3aa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,2R,3R,6E,8S,9R,10S,12R,14E,16R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[[(2S,3S,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical) CC1CC(C(=O)C=CC2C(O2)C(C(OC(=O)C=CC(C1OC3C(C(CC(O3)C)N(C)C)O)C)C)(COC4C(C(C(C(O4)C)O)OC)OC)O)C
SMILES (Isomeric) C[C@H]1C[C@H](C(=O)/C=C/[C@@H]2[C@@H](O2)[C@]([C@H](OC(=O)/C=C/[C@@H]([C@@H]1O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)(CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)OC)OC)O)C
InChI InChI=1S/C36H59NO13/c1-18-11-14-27(39)48-23(6)36(42,17-45-35-32(44-10)31(43-9)28(40)22(5)47-35)33-26(49-33)13-12-25(38)19(2)15-20(3)30(18)50-34-29(41)24(37(7)8)16-21(4)46-34/h11-14,18-24,26,28-35,40-42H,15-17H2,1-10H3/b13-12+,14-11+/t18-,19+,20-,21+,22+,23+,24-,26+,28+,29+,30-,31-,32-,33+,34+,35-,36+/m0/s1
InChI Key DDSYZRYNMPREDI-MLEYCKPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H59NO13
Molecular Weight 713.90 g/mol
Exact Mass 713.39864094 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,3R,6E,8S,9R,10S,12R,14E,16R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[[(2S,3S,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7643 76.43%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.4859 48.59%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.8650 86.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6818 68.18%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.7387 73.87%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.7699 76.99%
CYP2C9 inhibition - 0.8785 87.85%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.9035 90.35%
CYP2C8 inhibition - 0.5939 59.39%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5054 50.54%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4280 42.80%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.7417 74.17%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8182 81.82%
Acute Oral Toxicity (c) IV 0.5340 53.40%
Estrogen receptor binding + 0.6514 65.14%
Androgen receptor binding + 0.5692 56.92%
Thyroid receptor binding - 0.5839 58.39%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.5300 53.00%
PPAR gamma + 0.6703 67.03%
Honey bee toxicity - 0.6434 64.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.3695 36.95%

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 97.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.69% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.04% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 87.65% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.22% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.91% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.17% 94.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 83.78% 88.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.43% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.58% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.37% 90.08%

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 163050901
LOTUS LTS0113880
wikiData Q104976832