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[2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

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 45b4deb0-e9c5-4dac-ab45-f40170f78dc2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)OC(=O)C)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)OC(=O)C)O)O
InChI InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-32(43-20(5)36)31(41)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3
InChI Key XMGAPTWNBJWGGJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.72
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-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9665 96.65%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7977 79.77%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior - 0.2178 21.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6827 68.27%
P-glycoprotein inhibitior + 0.6665 66.65%
P-glycoprotein substrate + 0.7332 73.32%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.7433 74.33%
CYP2C9 inhibition - 0.8017 80.17%
CYP2C19 inhibition - 0.7931 79.31%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.7611 76.11%
CYP2C8 inhibition + 0.6820 68.20%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6586 65.86%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9315 93.15%
Skin irritation + 0.6083 60.83%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.7432 74.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4520 45.20%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8342 83.42%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9212 92.12%
Acute Oral Toxicity (c) I 0.4819 48.19%
Estrogen receptor binding + 0.6941 69.41%
Androgen receptor binding + 0.6805 68.05%
Thyroid receptor binding - 0.5747 57.47%
Glucocorticoid receptor binding + 0.5901 59.01%
Aromatase binding + 0.7002 70.02%
PPAR gamma + 0.5793 57.93%
Honey bee toxicity - 0.6573 65.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9863 98.63%

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 99.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.44% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.21% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.51% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.33% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.84% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.24% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.98% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.19% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.02% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 88.80% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.79% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.15% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.38% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 86.14% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.53% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.38% 89.05%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.34% 89.67%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.87% 97.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.17% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.29% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.67% 92.50%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.51% 94.08%

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 85137087
LOTUS LTS0156786
wikiData Q105330759