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[17-acetyl-8,14-dihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-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 7606a206-3615-491b-81c9-089dc5363fde
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14-dihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C)C)C)C)C)OC)O
InChI InChI=1S/C50H80O18/c1-24(51)32-14-17-50(56)48(32,8)38(64-29(6)52)23-37-47(7)15-13-31(18-30(47)12-16-49(37,50)55)65-40-21-35(58-10)46(27(4)62-40)68-42-22-36(59-11)45(28(5)63-42)67-39-19-33(53)44(26(3)61-39)66-41-20-34(57-9)43(54)25(2)60-41/h12,25-28,31-46,53-56H,13-23H2,1-11H3
InChI Key UOIBUTIWNCXAMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O18
Molecular Weight 969.20 g/mol
Exact Mass 968.53446570 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-8,14-dihydroxy-3-[5-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-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 + 0.9438 94.38%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6874 68.74%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.7305 73.05%
CYP3A4 substrate + 0.7303 73.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.8475 84.75%
CYP2C9 inhibition - 0.8992 89.92%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.8122 81.22%
CYP2C8 inhibition + 0.5737 57.37%
CYP inhibitory promiscuity - 0.9785 97.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5114 51.14%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9046 90.46%
Skin irritation + 0.5778 57.78%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8719 87.19%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7499 74.99%
Acute Oral Toxicity (c) I 0.3498 34.98%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.7469 74.69%
Thyroid receptor binding + 0.5914 59.14%
Glucocorticoid receptor binding + 0.7991 79.91%
Aromatase binding + 0.6862 68.62%
PPAR gamma + 0.8378 83.78%
Honey bee toxicity - 0.6597 65.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9671 96.71%

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 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.42% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.21% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.05% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.45% 92.94%
CHEMBL2581 P07339 Cathepsin D 89.16% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.81% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL5028 O14672 ADAM10 85.66% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.53% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.89% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.63% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.99% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.61% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.35% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.29% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.24% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.39% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.26% 97.25%

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.
Asclepias incarnata
Isocoma tenuisecta

Cross-Links

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PubChem 162860935
LOTUS LTS0162320
wikiData Q105375018