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[2-[[6b-hydroxy-11b-methyl-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]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 7ec3547a-5f76-4b58-8a64-5b900ac1a289
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[[6b-hydroxy-11b-methyl-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]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)OC(=O)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)OC(=O)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C44H66O19/c1-18-24(21-12-30(47)56-16-21)9-11-44(54)25-7-6-22-13-23(8-10-43(22,4)27(25)14-26(18)44)60-42-39(59-20(3)46)38(55-5)37(19(2)58-42)63-41-36(53)34(51)32(49)29(62-41)17-57-40-35(52)33(50)31(48)28(15-45)61-40/h12,19,22-29,31-42,45,48-54H,1,6-11,13-17H2,2-5H3
InChI Key JOEXJCPNIWTNRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H66O19
Molecular Weight 899.00 g/mol
Exact Mass 898.41982987 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[6b-hydroxy-11b-methyl-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]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 - 0.8858 88.58%
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 + 0.8604 86.04%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9147 91.47%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.7307 73.07%
CYP3A4 substrate + 0.7451 74.51%
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 + 0.6433 64.33%
CYP inhibitory promiscuity - 0.9529 95.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.5401 54.01%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6228 62.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7987 79.87%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7135 71.35%
Acute Oral Toxicity (c) I 0.7617 76.17%
Estrogen receptor binding + 0.8558 85.58%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding - 0.6023 60.23%
Glucocorticoid receptor binding + 0.7278 72.78%
Aromatase binding + 0.7062 70.62%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.5849 58.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.09% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 94.63% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.60% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.48% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.92% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.36% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.27% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.83% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.50% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.31% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.17% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.70% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.57% 96.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.87% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.21% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 84.04% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.04% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.61% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.53% 97.25%

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 162888748
LOTUS LTS0212118
wikiData Q105132308