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[2-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 4-hydroxybenzoate

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 f3bf043d-2ba4-41ea-8f55-5eb9f6d8b9fa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[4,5-dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 4-hydroxybenzoate
SMILES (Canonical) CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)OC(=O)C8=CC=C(C=C8)O)O)C)CO)O)C=C(C)C
SMILES (Isomeric) CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)OC(=O)C8=CC=C(C=C8)O)O)C)CO)O)C=C(C)C
InChI InChI=1S/C46H66O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(37(52)36(51)33(19-47)59-44)61-43-38(53)39(35(50)23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,22-23,27-40,42-44,47-53,55H,11-15,17-20H2,1-5H3
InChI Key ZXQSTHRMPJZGOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66O15
Molecular Weight 859.00 g/mol
Exact Mass 858.44017139 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 4-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8739 87.39%
Caco-2 - 0.8793 87.93%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior - 0.3821 38.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.7505 75.05%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate + 0.7280 72.80%
CYP3A4 substrate + 0.7550 75.50%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.9160 91.60%
CYP2C9 inhibition - 0.8121 81.21%
CYP2C19 inhibition - 0.8190 81.90%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.7758 77.58%
CYP2C8 inhibition + 0.8551 85.51%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6011 60.11%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.6604 66.04%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7684 76.84%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8959 89.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6352 63.52%
Acute Oral Toxicity (c) III 0.5039 50.39%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.4934 49.34%
Glucocorticoid receptor binding + 0.6929 69.29%
Aromatase binding + 0.5739 57.39%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.5784 57.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9898 98.98%

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 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.13% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.39% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.35% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.02% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.14% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.58% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.78% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.15% 97.79%
CHEMBL242 Q92731 Estrogen receptor beta 88.14% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.09% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 87.88% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.74% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.25% 93.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.13% 91.07%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.32% 98.46%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.12% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.10% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.81% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.80% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.42% 90.00%

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.
Ornithogalum saundersiae

Cross-Links

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PubChem 162974915
LOTUS LTS0033731
wikiData Q105385721