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2-[5-Hydroxy-2-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 640326d5-a18e-4c90-a297-6cfb55d371cd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-2-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)OC
InChI InChI=1S/C51H82O22/c1-20(18-65-45-41(62)39(60)37(58)31(17-52)69-45)10-13-51(64-7)21(2)33-30(73-51)16-28-26-9-8-24-14-25(53)15-32(50(24,6)27(26)11-12-49(28,33)5)70-48-44(72-47-42(63)38(59)34(55)22(3)67-47)43(35(56)23(4)68-48)71-46-40(61)36(57)29(54)19-66-46/h8,21-23,25-48,52-63H,1,9-19H2,2-7H3
InChI Key DAFLWXTWSYIXSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O22
Molecular Weight 1047.20 g/mol
Exact Mass 1046.52977424 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-2-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7251 72.51%
Caco-2 - 0.8876 88.76%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6666 66.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8331 83.31%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.7214 72.14%
CYP3A4 substrate + 0.7559 75.59%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9222 92.22%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.8876 88.76%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.8094 80.94%
CYP inhibitory promiscuity - 0.9407 94.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5418 54.18%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8277 82.77%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7572 75.72%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9398 93.98%
Acute Oral Toxicity (c) I 0.5144 51.44%
Estrogen receptor binding + 0.8221 82.21%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding + 0.5333 53.33%
Glucocorticoid receptor binding + 0.7177 71.77%
Aromatase binding + 0.6662 66.62%
PPAR gamma + 0.7818 78.18%
Honey bee toxicity - 0.5703 57.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9200 92.00%

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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.01% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.55% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 92.98% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.28% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.95% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.10% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.20% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.82% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.64% 94.00%
CHEMBL204 P00734 Thrombin 84.41% 96.01%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.85% 99.17%
CHEMBL1871 P10275 Androgen Receptor 83.70% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 83.63% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 83.39% 92.50%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.13% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.38% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.11% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 80.96% 98.10%

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.
Dracaena concinna

Cross-Links

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PubChem 162962601
LOTUS LTS0012574
wikiData Q104973511