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3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-10-methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 b6763fb8-6429-4696-8701-88f02d3b446d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-10-methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5C(C(=O)C7=C6CCC7C8=CC(=O)OC8)O)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5C(C(=O)C7=C6CCC7C8=CC(=O)OC8)O)C)C)O)O)O
InChI InChI=1S/C39H56O16/c1-15-29(42)33(46)35(48)38(52-15)54-24-14-50-37(34(47)30(24)43)55-36-16(2)51-26(12-23(36)40)53-19-8-9-39(3)18(11-19)4-5-22-21-7-6-20(17-10-25(41)49-13-17)27(21)31(44)32(45)28(22)39/h10,15-16,18-20,22-24,26,28-30,32-38,40,42-43,45-48H,4-9,11-14H2,1-3H3
InChI Key LOKXEMLNIMMRPH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O16
Molecular Weight 780.90 g/mol
Exact Mass 780.35683569 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-10-methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8989 89.89%
Caco-2 - 0.8839 88.39%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8677 86.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8547 85.47%
P-glycoprotein inhibitior + 0.7102 71.02%
P-glycoprotein substrate + 0.7445 74.45%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8996 89.96%
CYP3A4 inhibition - 0.9234 92.34%
CYP2C9 inhibition - 0.9163 91.63%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.9361 93.61%
CYP2C8 inhibition + 0.5436 54.36%
CYP inhibitory promiscuity - 0.9635 96.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4760 47.60%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9192 91.92%
Skin irritation + 0.4944 49.44%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8402 84.02%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7974 79.74%
Acute Oral Toxicity (c) I 0.7606 76.06%
Estrogen receptor binding + 0.8480 84.80%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding - 0.6353 63.53%
Glucocorticoid receptor binding + 0.6682 66.82%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.6034 60.34%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9803 98.03%

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 99.22% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.12% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.72% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 94.37% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.91% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.11% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.22% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.13% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.79% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.95% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.74% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.42% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.56% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 84.91% 91.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.16% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.76% 93.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.94% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.29% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.04% 85.14%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 81.35% 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 nutans

Cross-Links

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PubChem 162940854
LOTUS LTS0216119
wikiData Q105154778