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(5Z)-5-[(1S,4S,5R,6R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

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 8538960e-5c0b-4b29-8e3d-a1763f8e2c8e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (5Z)-5-[(1S,4S,5R,6R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H23NO5/c1-8-13-10-7-12-18(3)11(5-6-20(10)18)19(13,24-12)25-15(8)16-14(22-4)9(2)17(21)23-16/h8,10-13H,5-7H2,1-4H3/b16-15-/t8-,10+,11+,12-,13+,18-,19+/m0/s1
InChI Key DXTOAXQEIBYHNK-QJWXVRCJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H23NO5
Molecular Weight 345.40 g/mol
Exact Mass 345.15762283 g/mol
Topological Polar Surface Area (TPSA) 57.20 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5Z)-5-[(1S,4S,5R,6R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9324 93.24%
Caco-2 + 0.7285 72.85%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6182 61.82%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6379 63.79%
P-glycoprotein inhibitior - 0.5330 53.30%
P-glycoprotein substrate - 0.5907 59.07%
CYP3A4 substrate + 0.6598 65.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8026 80.26%
CYP3A4 inhibition - 0.9093 90.93%
CYP2C9 inhibition - 0.9164 91.64%
CYP2C19 inhibition - 0.9011 90.11%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition - 0.8125 81.25%
CYP2C8 inhibition - 0.7367 73.67%
CYP inhibitory promiscuity - 0.8184 81.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4707 47.07%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8916 89.16%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7416 74.16%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5027 50.27%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6096 60.96%
Acute Oral Toxicity (c) III 0.5937 59.37%
Estrogen receptor binding + 0.8683 86.83%
Androgen receptor binding + 0.6839 68.39%
Thyroid receptor binding + 0.7256 72.56%
Glucocorticoid receptor binding + 0.8151 81.51%
Aromatase binding + 0.5744 57.44%
PPAR gamma + 0.7823 78.23%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8168 81.68%

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 98.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.60% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.68% 91.11%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.58% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.70% 97.09%
CHEMBL204 P00734 Thrombin 89.58% 96.01%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.50% 93.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.90% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.88% 86.33%
CHEMBL1871 P10275 Androgen Receptor 88.23% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.63% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.38% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 85.61% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.01% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.33% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.86% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.13% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.96% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.44% 90.08%

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 163186451
LOTUS LTS0236156
wikiData Q104991182