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2-[[16-Hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-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 7f03a64f-7221-4b04-b123-e9ffc32003b8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-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)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
InChI InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)27(16-41)52-36)9-12-40(49-6)19(2)29-26(54-40)15-25-23-8-7-21-13-22(42)14-28(39(21,5)24(23)10-11-38(25,29)4)53-37-35(48)32(45)30(43)20(3)51-37/h7,18-20,22-37,41-48H,8-17H2,1-6H3
InChI Key VMVVNMFBZCEQAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66O14
Molecular Weight 770.90 g/mol
Exact Mass 770.44525677 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[16-Hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-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 + 0.7474 74.74%
Caco-2 - 0.8836 88.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4627 46.27%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.6542 65.42%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9441 94.41%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition + 0.7232 72.32%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5094 50.94%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.5613 56.13%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8033 80.33%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7642 76.42%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8403 84.03%
Acute Oral Toxicity (c) I 0.5855 58.55%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7199 71.99%
Thyroid receptor binding - 0.6144 61.44%
Glucocorticoid receptor binding + 0.5550 55.50%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.6986 69.86%
Honey bee toxicity - 0.6080 60.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8517 85.17%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.70% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.38% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.65% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.33% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.10% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.73% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.42% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.83% 98.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.70% 98.46%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.08% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.19% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.02% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.63% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.42% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.18% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.96% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.29% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 81.16% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.87% 97.14%

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 surculosa
Nolina microcarpa

Cross-Links

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PubChem 162944948
LOTUS LTS0205311
wikiData Q105289337