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3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-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 52c55745-a2a0-4548-9727-08ca392b065d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H56O13/c1-17-22(19-12-26(39)46-16-19)9-11-37(44)23-7-6-20-13-21(8-10-35(20,3)24(23)14-36(17,37)4)48-34-30(43)32(45-5)31(18(2)47-34)50-33-29(42)28(41)27(40)25(15-38)49-33/h12,18,20-25,27-34,38,40-44H,1,6-11,13-16H2,2-5H3/t18-,20+,21-,22-,23+,24-,25+,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1
InChI Key FXBQKTYYCYWENA-SHBGWMHBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O13
Molecular Weight 708.80 g/mol
Exact Mass 708.37209184 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.10
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-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-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 + 0.8005 80.05%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7590 75.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7053 70.53%
P-glycoprotein inhibitior + 0.7242 72.42%
P-glycoprotein substrate + 0.7086 70.86%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.8963 89.63%
CYP2C19 inhibition - 0.8947 89.47%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9082 90.82%
CYP2C8 inhibition + 0.4627 46.27%
CYP inhibitory promiscuity - 0.9375 93.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6091 60.91%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.5438 54.38%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7795 77.95%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7217 72.17%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7910 79.10%
Acute Oral Toxicity (c) I 0.7053 70.53%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.7770 77.70%
Thyroid receptor binding - 0.6377 63.77%
Glucocorticoid receptor binding + 0.6354 63.54%
Aromatase binding + 0.7264 72.64%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.5689 56.89%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9496 94.96%

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 98.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.68% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.55% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.39% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.27% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.59% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.41% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.94% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.68% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 83.46% 95.93%
CHEMBL1871 P10275 Androgen Receptor 82.91% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 82.58% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.34% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.79% 97.33%

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 101618913
LOTUS LTS0019264
wikiData Q104399202