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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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 cd5f8d7c-927f-4dfe-befa-4f3edf14a8a0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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/C43H66O18/c1-18-23(20-12-28(45)55-16-20)9-11-43(53)24-7-6-21-13-22(8-10-41(21,3)25(24)14-42(18,43)4)58-40-35(52)37(54-5)36(19(2)57-40)61-39-34(51)32(49)30(47)27(60-39)17-56-38-33(50)31(48)29(46)26(15-44)59-38/h12,19,21-27,29-40,44,46-53H,1,6-11,13-17H2,2-5H3/t19-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-/m0/s1
InChI Key ZPOOCUOWVNBUQV-MWLZASPQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O18
Molecular Weight 871.00 g/mol
Exact Mass 870.42491525 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 10

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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 - 0.8887 88.87%
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 + 0.8877 88.77%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8555 85.55%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.7352 73.52%
CYP3A4 substrate + 0.7365 73.65%
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 + 0.5488 54.88%
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 - 0.9156 91.56%
Skin irritation - 0.5438 54.38%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8413 84.13%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7092 70.92%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7570 75.70%
Acute Oral Toxicity (c) I 0.7053 70.53%
Estrogen receptor binding + 0.8484 84.84%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding - 0.6117 61.17%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.5786 57.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
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 98.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.67% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.78% 85.14%
CHEMBL1871 P10275 Androgen Receptor 89.83% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 89.58% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.03% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.27% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 85.99% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.37% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.35% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.58% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.39% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.26% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.05% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.77% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.15% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 101632329
LOTUS LTS0028592
wikiData Q104401795