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[(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

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 3ac14754-5227-493a-809e-de135718650d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H58O14/c1-18-24(21-13-28(42)48-17-21)10-12-39(46)25-8-7-22-14-23(9-11-37(22,4)26(25)15-38(18,39)5)51-36-34(50-20(3)41)33(47-6)32(19(2)49-36)53-35-31(45)30(44)29(43)27(16-40)52-35/h13,19,22-27,29-36,40,43-46H,1,7-12,14-17H2,2-6H3/t19-,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-/m0/s1
InChI Key RRADAFSDIDVEOA-XBCOOECBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O14
Molecular Weight 750.90 g/mol
Exact Mass 750.38265652 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.67
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7783 77.83%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7824 78.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8465 84.65%
P-glycoprotein inhibitior + 0.7560 75.60%
P-glycoprotein substrate + 0.7279 72.79%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9026 90.26%
CYP3A4 inhibition - 0.8416 84.16%
CYP2C9 inhibition - 0.8883 88.83%
CYP2C19 inhibition - 0.9016 90.16%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.9120 91.20%
CYP2C8 inhibition + 0.5544 55.44%
CYP inhibitory promiscuity - 0.9529 95.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.5401 54.01%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6760 67.60%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6967 69.67%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7314 73.14%
Acute Oral Toxicity (c) I 0.7617 76.17%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding - 0.6351 63.51%
Glucocorticoid receptor binding + 0.6761 67.61%
Aromatase binding + 0.7070 70.70%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.5654 56.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9641 96.41%

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 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.18% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.36% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.12% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.22% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.89% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.77% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.16% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.63% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.58% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 84.23% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.96% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.03% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.82% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 80.73% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 80.30% 94.75%

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 101618915
LOTUS LTS0140390
wikiData Q105243859