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(3S,4aR,6aR,6bS,9S,10aR,11aS,11bR)-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-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde

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 2494d0cd-b491-4ee4-92f3-a3017ba12453
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (3S,4aR,6aR,6bS,9S,10aR,11aS,11bR)-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-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62O19/c1-17-22(19-10-28(45)55-14-19)7-9-42(53)23-5-4-20-11-21(6-8-41(20,16-44)25(23)12-24(17)42)58-40-35(52)37(54-3)36(18(2)57-40)61-39-34(51)32(49)30(47)27(60-39)15-56-38-33(50)31(48)29(46)26(13-43)59-38/h10,16,18,20-27,29-40,43,46-53H,1,4-9,11-15H2,2-3H3/t18-,20+,21-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42-/m0/s1
InChI Key LDVQMPPVWWYEOB-HVTZKJRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O19
Molecular Weight 870.90 g/mol
Exact Mass 870.38852974 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -2.29
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,6aR,6bS,9S,10aR,11aS,11bR)-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-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6468 64.68%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8280 82.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9627 96.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9551 95.51%
P-glycoprotein inhibitior + 0.7368 73.68%
P-glycoprotein substrate + 0.7308 73.08%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8956 89.56%
CYP3A4 inhibition - 0.9367 93.67%
CYP2C9 inhibition - 0.9016 90.16%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.9156 91.56%
CYP2C8 inhibition + 0.6804 68.04%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.6939 69.39%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5682 56.82%
Human Ether-a-go-go-Related Gene inhibition + 0.8560 85.60%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8682 86.82%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5426 54.26%
Acute Oral Toxicity (c) I 0.4795 47.95%
Estrogen receptor binding + 0.8611 86.11%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding - 0.6166 61.66%
Glucocorticoid receptor binding + 0.7189 71.89%
Aromatase binding + 0.7002 70.02%
PPAR gamma + 0.7767 77.67%
Honey bee toxicity - 0.5987 59.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8687 86.87%

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 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.90% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.15% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.45% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 91.24% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.00% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.13% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 88.83% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.45% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.95% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.24% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.28% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.67% 97.25%
CHEMBL1871 P10275 Androgen Receptor 80.37% 96.43%

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.
Cascabela thevetia

Cross-Links

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PubChem 162926300
LOTUS LTS0033345
wikiData Q105150404