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2-[4-(14,16-Dihydroxy-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 8431ccd5-8feb-4009-bbdb-ed661ed5099b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-(14,16-dihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C34H56O10/c1-17(16-42-31-30(40)29(39)28(38)25(15-35)43-31)8-11-34(41-5)18(2)27-24(44-34)14-23-21-7-6-19-12-20(36)13-26(37)33(19,4)22(21)9-10-32(23,27)3/h6,17-18,20-31,35-40H,7-16H2,1-5H3
InChI Key GHOACOKPHWTSLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O10
Molecular Weight 624.80 g/mol
Exact Mass 624.38734798 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-(14,16-Dihydroxy-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 - 0.8635 86.35%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 0.5816 58.16%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7098 70.98%
P-glycoprotein inhibitior + 0.6789 67.89%
P-glycoprotein substrate + 0.6154 61.54%
CYP3A4 substrate + 0.7430 74.30%
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 + 0.6703 67.03%
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 - 0.9320 93.20%
Skin irritation - 0.5613 56.13%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6736 67.36%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7228 72.28%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8156 81.56%
Acute Oral Toxicity (c) I 0.5855 58.55%
Estrogen receptor binding + 0.6610 66.10%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding - 0.5851 58.51%
Glucocorticoid receptor binding - 0.4743 47.43%
Aromatase binding + 0.6700 67.00%
PPAR gamma + 0.5800 58.00%
Honey bee toxicity - 0.6374 63.74%
Biodegradation - 0.6750 67.50%
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 99.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.14% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.53% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.88% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.68% 94.73%
CHEMBL1871 P10275 Androgen Receptor 88.11% 96.43%
CHEMBL2581 P07339 Cathepsin D 88.11% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.46% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.46% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.44% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.30% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.03% 92.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.90% 96.61%
CHEMBL4581 P52732 Kinesin-like protein 1 83.80% 93.18%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.60% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.29% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.61% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.07% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 80.91% 92.50%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

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.
Nolina microcarpa

Cross-Links

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PubChem 163093609
LOTUS LTS0066799
wikiData Q105008628