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2-[4-(16-Hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 a05d509c-009c-43f7-b685-f3c0a2858d5c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-(16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC
InChI InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h6,18-19,21-31,35-39H,7-17H2,1-5H3
InChI Key VJHNPLQZYCKCDJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O9
Molecular Weight 608.80 g/mol
Exact Mass 608.39243336 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-(16-Hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 - 0.8568 85.68%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 0.5767 57.67%
OATP1B1 inhibitior + 0.8894 88.94%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7506 75.06%
P-glycoprotein inhibitior + 0.6704 67.04%
P-glycoprotein substrate + 0.6548 65.48%
CYP3A4 substrate + 0.7449 74.49%
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 + 0.6929 69.29%
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 - 0.9380 93.80%
Skin irritation - 0.5613 56.13%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7032 70.32%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6978 69.78%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) I 0.5855 58.55%
Estrogen receptor binding + 0.6640 66.40%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding - 0.5990 59.90%
Glucocorticoid receptor binding + 0.5828 58.28%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.5547 55.47%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6400 64.00%
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 99.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.71% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.55% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.91% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.68% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.02% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.50% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.95% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.46% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.18% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.37% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.29% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 85.04% 93.18%
CHEMBL237 P41145 Kappa opioid receptor 84.88% 98.10%
CHEMBL1871 P10275 Androgen Receptor 83.76% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.98% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.70% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.55% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.02% 99.17%

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.
Dioscorea floribunda

Cross-Links

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PubChem 163035833
LOTUS LTS0055264
wikiData Q105287263