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(2S)-6-[(1S,10R,11S,14R,15S)-11,14-dihydroxy-15-methyl-5-tricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trienyl]-2-[(2S,3S,4S,6S)-4-hydroxy-2,4-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2,3-dihydropyran-4-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 2c3c1469-b364-4db2-a78b-c82ef014d79f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2S)-6-[(1S,10R,11S,14R,15S)-11,14-dihydroxy-15-methyl-5-tricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trienyl]-2-[(2S,3S,4S,6S)-4-hydroxy-2,4-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2,3-dihydropyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H52O13/c1-17-4-7-23-22-8-6-20(12-19(22)5-9-24(23)26(40)11-10-25(17)39)27-13-21(38)14-29(46-27)48-34-18(2)45-30(15-36(34,3)44)49-35-33(43)32(42)31(41)28(16-37)47-35/h6,8,12-13,17-18,23-26,28-35,37,39-44H,4-5,7,9-11,14-16H2,1-3H3/t17-,18-,23+,24+,25+,26-,28+,29+,30-,31+,32-,33+,34-,35-,36-/m0/s1
InChI Key NAZZAFIPVGOMFP-XKLBKDQOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O13
Molecular Weight 692.80 g/mol
Exact Mass 692.34079171 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-6-[(1S,10R,11S,14R,15S)-11,14-dihydroxy-15-methyl-5-tricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trienyl]-2-[(2S,3S,4S,6S)-4-hydroxy-2,4-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2,3-dihydropyran-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8424 84.24%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8143 81.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.8066 80.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior + 0.9034 90.34%
P-glycoprotein inhibitior + 0.6391 63.91%
P-glycoprotein substrate + 0.6507 65.07%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.8803 88.03%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.8114 81.14%
CYP2C8 inhibition + 0.8031 80.31%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7174 71.74%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7813 78.13%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9151 91.51%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8895 88.95%
Acute Oral Toxicity (c) I 0.4681 46.81%
Estrogen receptor binding + 0.8410 84.10%
Androgen receptor binding + 0.7037 70.37%
Thyroid receptor binding - 0.5290 52.90%
Glucocorticoid receptor binding + 0.5993 59.93%
Aromatase binding + 0.5768 57.68%
PPAR gamma + 0.6919 69.19%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9794 97.94%

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 99.63% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.45% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.89% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.48% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.42% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.72% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.27% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.59% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.57% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.10% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.04% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.48% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 86.39% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.47% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.68% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.44% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.24% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.65% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.20% 94.80%

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.
Santalum album
Solanum carolinense

Cross-Links

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PubChem 162904519
LOTUS LTS0030134
wikiData Q105220868