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[17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

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 5ff5faa2-8fd2-4a40-a440-fa0f58eaa7d9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O
InChI InChI=1S/C56H84O19/c1-29-47(58)37(63-8)24-44(67-29)73-49-31(3)69-46(26-39(49)65-10)75-50-32(4)70-45(27-40(50)66-11)74-48-30(2)68-43(25-38(48)64-9)71-36-18-19-52(6)35(23-36)17-20-55(61)41(52)28-42(72-51(59)34-15-13-12-14-16-34)53(7)54(60,33(5)57)21-22-56(53,55)62/h12-17,29-32,36-50,58,60-62H,18-28H2,1-11H3
InChI Key PTVMWMUODZCOFZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H84O19
Molecular Weight 1061.30 g/mol
Exact Mass 1060.56068045 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 19
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9136 91.36%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7085 70.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7874 78.74%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.7291 72.91%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.7482 74.82%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.9044 90.44%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.8304 83.04%
CYP2C8 inhibition + 0.7320 73.20%
CYP inhibitory promiscuity - 0.9574 95.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.5164 51.64%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7656 76.56%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8575 85.75%
Acute Oral Toxicity (c) II 0.4595 45.95%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.6575 65.75%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.6477 64.77%
PPAR gamma + 0.8210 82.10%
Honey bee toxicity - 0.6610 66.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9830 98.30%

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 97.03% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.99% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.30% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.80% 91.07%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.30% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL5028 O14672 ADAM10 87.42% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.20% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.06% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 86.29% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 86.04% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.13% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.92% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.05% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.19% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.04% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.85% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.36% 100.00%

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.
Orthosia guilleminiana

Cross-Links

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PubChem 73816093
LOTUS LTS0017553
wikiData Q105214914