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4-[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]oxolan-2-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 a8573dd3-8920-4d90-a289-79ecd2fd9b57
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 4-[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]oxolan-2-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5C(C(=O)C7=C6CCC7C8CC(=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=C6CCC7C8CC(=O)OC8)O)C)C)O)O)O
InChI InChI=1S/C39H58O16/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/h15-20,22-24,26,28-30,32-38,40,42-43,45-48H,4-14H2,1-3H3
InChI Key OJPPSZAJYSXNIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O16
Molecular Weight 782.90 g/mol
Exact Mass 782.37248576 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.41
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 4-[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]oxolan-2-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 - 0.8799 87.99%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8677 86.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6758 67.58%
P-glycoprotein inhibitior + 0.7092 70.92%
P-glycoprotein substrate + 0.6794 67.94%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.9014 90.14%
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 + 0.5683 56.83%
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 - 0.9160 91.60%
Skin irritation + 0.4944 49.44%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7758 77.58%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7835 78.35%
Acute Oral Toxicity (c) I 0.7606 76.06%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding - 0.6216 62.16%
Glucocorticoid receptor binding + 0.6439 64.39%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7235 72.35%
Honey bee toxicity - 0.6018 60.18%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6200 62.00%
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 98.28% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.95% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.91% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.92% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.34% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.04% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.42% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.17% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.90% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.09% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.30% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.72% 91.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.62% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.54% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.45% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 83.55% 91.19%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.10% 91.38%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 82.81% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.70% 95.58%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL2581 P07339 Cathepsin D 81.36% 98.95%

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 14888398
LOTUS LTS0269732
wikiData Q105193212