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3-[(1R,4S,6S,9R,10R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-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 f67fa7b4-4b42-469f-8347-6d4a1ad354ef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(1R,4S,6S,9R,10R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H54O13/c1-18-30(49-31-29(42)28(41)27(40)23(16-38)48-31)19(15-37)13-26(46-18)47-21-4-8-34(3)24-6-7-33(2)22(20-12-25(39)45-17-20)5-9-35(24,32(33)43)10-11-36(34,44)14-21/h12,18-19,21-24,26-31,37-38,40-42,44H,4-11,13-17H2,1-3H3/t18-,19+,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,33-,34-,35-,36+/m1/s1
InChI Key RUFXSPCZRXDLNJ-FLQRKGIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O13
Molecular Weight 694.80 g/mol
Exact Mass 694.35644177 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1R,4S,6S,9R,10R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8036 80.36%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8375 83.75%
OATP2B1 inhibitior - 0.7341 73.41%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6094 60.94%
P-glycoprotein inhibitior + 0.7122 71.22%
P-glycoprotein substrate + 0.6546 65.46%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8930 89.30%
CYP3A4 inhibition - 0.8550 85.50%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9340 93.40%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.5107 51.07%
CYP inhibitory promiscuity - 0.9425 94.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9227 92.27%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7785 77.85%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.9286 92.86%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8836 88.36%
Acute Oral Toxicity (c) I 0.8759 87.59%
Estrogen receptor binding + 0.7391 73.91%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding - 0.6440 64.40%
Glucocorticoid receptor binding + 0.6179 61.79%
Aromatase binding + 0.6819 68.19%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.6097 60.97%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9628 96.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.46% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.29% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.90% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.62% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.66% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.37% 89.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.10% 98.46%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.53% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.26% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

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.
Periploca sepium
Strychnos matopensis

Cross-Links

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PubChem 154497179
LOTUS LTS0273004
wikiData Q105155650