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[3-acetyloxy-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]-5-hydroxy-6-methyloxan-4-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 38d5dcef-eddb-4ed4-8052-05598cf8fa11
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [3-acetyloxy-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]-5-hydroxy-6-methyloxan-4-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)OC(=O)C)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)OC(=O)C)O
InChI InChI=1S/C37H60O10/c1-18(2)9-12-27(41)19(3)30-29(47-35-34(46-22(6)39)33(45-21(5)38)32(43)20(4)44-35)16-26-25-11-10-23-15-24(40)13-14-36(23,7)31(25)28(42)17-37(26,30)8/h10,18-20,24-35,40-43H,9,11-17H2,1-8H3
InChI Key RZXUPSGJKOZKGS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O10
Molecular Weight 664.90 g/mol
Exact Mass 664.41864811 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-acetyloxy-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]-5-hydroxy-6-methyloxan-4-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 + 0.9771 97.71%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8221 82.21%
OATP2B1 inhibitior - 0.7263 72.63%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior - 0.2233 22.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.7940 79.40%
P-glycoprotein inhibitior + 0.7314 73.14%
P-glycoprotein substrate + 0.7304 73.04%
CYP3A4 substrate + 0.7367 73.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.5856 58.56%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.8640 86.40%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.8008 80.08%
CYP2C8 inhibition + 0.6930 69.30%
CYP inhibitory promiscuity - 0.8974 89.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6504 65.04%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9212 92.12%
Skin irritation + 0.6431 64.31%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.7632 76.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8771 87.71%
Acute Oral Toxicity (c) I 0.5370 53.70%
Estrogen receptor binding + 0.7280 72.80%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding - 0.6030 60.30%
Glucocorticoid receptor binding + 0.6458 64.58%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9892 98.92%

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%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.83% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.16% 95.93%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.95% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 92.85% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.33% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.28% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.02% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.79% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.15% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.38% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.75% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 83.22% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.91% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.51% 89.05%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.03% 97.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.36% 90.71%
CHEMBL5028 O14672 ADAM10 81.10% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.93% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.89% 91.07%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.62% 94.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.50% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.29% 97.14%

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 85228906
LOTUS LTS0012428
wikiData Q105248700