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(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-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 8130e7f0-e562-4c31-b5f9-8be95b8ee753
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H39NO14/c1-3-13-15-7-17-14-8-18(32)20(40-2)6-12(14)4-5-31(17)27(39)16(15)9-41-28(13)45-30-26(38)24(36)23(35)21(44-30)11-43-29-25(37)22(34)19(33)10-42-29/h3,6,8-9,13,15,17,19,21-26,28-30,32-38H,1,4-5,7,10-11H2,2H3/t13-,15-,17+,19-,21+,22-,23+,24-,25-,26+,28-,29+,30-/m0/s1
InChI Key MEEQMJBHUXXUGY-YKGSTJCCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H39NO14
Molecular Weight 637.60 g/mol
Exact Mass 637.23705492 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -1.83
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7302 73.02%
Caco-2 - 0.8789 87.89%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6610 66.10%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7971 79.71%
P-glycoprotein inhibitior - 0.4588 45.88%
P-glycoprotein substrate + 0.6829 68.29%
CYP3A4 substrate + 0.7208 72.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition - 0.8808 88.08%
CYP2C9 inhibition - 0.8343 83.43%
CYP2C19 inhibition - 0.8030 80.30%
CYP2D6 inhibition - 0.7838 78.38%
CYP1A2 inhibition - 0.7277 72.77%
CYP2C8 inhibition + 0.6461 64.61%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5071 50.71%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6640 66.40%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9180 91.80%
Acute Oral Toxicity (c) III 0.6259 62.59%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.6336 63.36%
Thyroid receptor binding - 0.4888 48.88%
Glucocorticoid receptor binding + 0.5663 56.63%
Aromatase binding + 0.5231 52.31%
PPAR gamma + 0.6746 67.46%
Honey bee toxicity - 0.7155 71.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7945 79.45%

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 99.24% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.50% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.75% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.30% 86.92%
CHEMBL1902 P62942 FK506-binding protein 1A 89.70% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.08% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.75% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 87.68% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.62% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.79% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 86.16% 91.96%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.69% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.57% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.73% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.24% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.23% 82.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.85% 95.83%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.73% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 80.37% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.11% 97.14%

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 163088189
LOTUS LTS0110367
wikiData Q105162184