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17-Hydroxy-8,10,14-trimethyl-7-(2-methylprop-1-enyl)-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-6-one

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 b3d14d29-7620-4069-a7f4-55b15f8e763e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-hydroxy-8,10,14-trimethyl-7-(2-methylprop-1-enyl)-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-6-one
SMILES (Canonical) CC1C(C(=O)OC2C1C3(CCC4C(C3C2)CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C=C(C)C
SMILES (Isomeric) CC1C(C(=O)OC2C1C3(CCC4C(C3C2)CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C=C(C)C
InChI InChI=1S/C39H60O14/c1-16(2)10-21-17(3)28-24(50-35(21)48)13-23-20-7-6-18-11-19(41)12-27(39(18,5)22(20)8-9-38(23,28)4)53-37-34(47)32(45)30(43)26(52-37)15-49-36-33(46)31(44)29(42)25(14-40)51-36/h6,10,17,19-34,36-37,40-47H,7-9,11-15H2,1-5H3
InChI Key MCJKWFRMUSTUPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O14
Molecular Weight 752.90 g/mol
Exact Mass 752.39830658 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-Hydroxy-8,10,14-trimethyl-7-(2-methylprop-1-enyl)-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior - 0.3515 35.15%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.6413 64.13%
P-glycoprotein inhibitior + 0.7195 71.95%
P-glycoprotein substrate + 0.5326 53.26%
CYP3A4 substrate + 0.7520 75.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.6587 65.87%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.5396 53.96%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7874 78.74%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6732 67.32%
skin sensitisation - 0.9029 90.29%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5474 54.74%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding - 0.6039 60.39%
Glucocorticoid receptor binding + 0.6240 62.40%
Aromatase binding + 0.6335 63.35%
PPAR gamma + 0.7103 71.03%
Honey bee toxicity - 0.5527 55.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9477 94.77%

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 97.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.44% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.82% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.77% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.04% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 89.43% 92.50%
CHEMBL1871 P10275 Androgen Receptor 89.16% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 88.54% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.17% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.58% 93.04%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.45% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.09% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 81.13% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 80.61% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.24% 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.
Ornithogalum saundersiae

Cross-Links

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PubChem 85415678
LOTUS LTS0197735
wikiData Q105161239