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6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-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 019432b2-0039-4049-ae5f-5b7ecd882a30
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILES (Canonical) CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(COC3C(C(C(C(O3)C)O)O)O)O
SMILES (Isomeric) CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(COC3C(C(C(C(O3)C)O)O)O)O
InChI InChI=1S/C35H57NO12/c1-9-26-35(43,18-44-33-31(42)30(41)28(39)23(6)46-33)15-11-10-12-25(37)20(3)16-21(4)32(19(2)13-14-27(38)47-26)48-34-29(40)24(36(7)8)17-22(5)45-34/h10-15,19-24,26,28-34,39-43H,9,16-18H2,1-8H3
InChI Key IOEAOHLFINUPGX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H57NO12
Molecular Weight 683.80 g/mol
Exact Mass 683.38807625 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5950 59.50%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.4912 49.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.8800 88.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4559 45.59%
P-glycoprotein inhibitior + 0.7085 70.85%
P-glycoprotein substrate + 0.6892 68.92%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.6075 60.75%
CYP2C9 inhibition - 0.8885 88.85%
CYP2C19 inhibition - 0.8918 89.18%
CYP2D6 inhibition - 0.9222 92.22%
CYP1A2 inhibition - 0.9316 93.16%
CYP2C8 inhibition + 0.4456 44.56%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5457 54.57%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3824 38.24%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6574 65.74%
skin sensitisation - 0.8841 88.41%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8574 85.74%
Acute Oral Toxicity (c) III 0.7507 75.07%
Estrogen receptor binding + 0.7275 72.75%
Androgen receptor binding + 0.5377 53.77%
Thyroid receptor binding - 0.5415 54.15%
Glucocorticoid receptor binding + 0.6409 64.09%
Aromatase binding + 0.5268 52.68%
PPAR gamma + 0.6784 67.84%
Honey bee toxicity - 0.5949 59.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8373 83.73%

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 98.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.27% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.61% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.74% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.75% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.14% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.90% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 86.36% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.18% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.90% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 84.35% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.89% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.36% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.32% 95.93%
CHEMBL4208 P20618 Proteasome component C5 82.08% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.30% 95.89%

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 139587275
LOTUS LTS0035827
wikiData Q77561839