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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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 1df73e2d-37a0-4fbe-9f2a-3524843e5612
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(=O)C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(=O)C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)CO)O)O)O)O)O
InChI InChI=1S/C45H72O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h7,19-21,23-26,29-43,46-47,50-57H,6,8-18H2,1-5H3
InChI Key HECYSHBRLVPASC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.78
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7135 71.35%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8629 86.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.7884 78.84%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.6472 64.72%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate + 0.6412 64.12%
CYP3A4 substrate + 0.7492 74.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9295 92.95%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.9385 93.85%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.8971 89.71%
CYP2C8 inhibition + 0.6421 64.21%
CYP inhibitory promiscuity - 0.9438 94.38%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9094 90.94%
Skin irritation + 0.4910 49.10%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7727 77.27%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9349 93.49%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9166 91.66%
Acute Oral Toxicity (c) III 0.5730 57.30%
Estrogen receptor binding + 0.8384 83.84%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.5279 52.79%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.6429 64.29%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.6823 68.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9668 96.68%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.10% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.83% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.06% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.99% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.98% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.86% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 87.80% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 87.71% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.58% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.50% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 84.54% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.55% 90.71%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.33% 98.46%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.85% 93.04%
CHEMBL4581 P52732 Kinesin-like protein 1 81.59% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.25% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.77% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.20% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.18% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 74029710
LOTUS LTS0008560
wikiData Q105026745