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3-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

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 4e26e735-43d9-4d37-a6e1-ceac1ce5a7a0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O14/c1-22-36(45)30(49-7)19-34(51-22)56-38-24(3)53-35(20-31(38)50-8)55-37-23(2)52-33(18-29(37)43)54-26-11-13-39(4)25(17-26)9-10-28-27(39)12-14-40(5)41(28,46)15-16-42(40,47)32(44)21-48-6/h9,22-24,26-38,43-47H,10-21H2,1-8H3
InChI Key PJKGFIPRAGWOAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O14
Molecular Weight 799.00 g/mol
Exact Mass 798.47655690 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8493 84.93%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6726 67.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8777 87.77%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9341 93.41%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.7372 73.72%
CYP3A4 substrate + 0.7273 72.73%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9402 94.02%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition - 0.9153 91.53%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.9156 91.56%
CYP2C8 inhibition + 0.5650 56.50%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6004 60.04%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.5454 54.54%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6424 64.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7857 78.57%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8769 87.69%
Acute Oral Toxicity (c) I 0.4498 44.98%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7786 77.86%
Thyroid receptor binding - 0.5760 57.60%
Glucocorticoid receptor binding + 0.6355 63.55%
Aromatase binding + 0.6641 66.41%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.6857 68.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8851 88.51%

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 99.35% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.69% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.65% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.63% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.64% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.43% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.63% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.37% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.71% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.56% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.48% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.37% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.95% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.81% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.17% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 84.10% 98.59%
CHEMBL2581 P07339 Cathepsin D 83.77% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.26% 94.23%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.25% 94.97%
CHEMBL4302 P08183 P-glycoprotein 1 82.19% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.55% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.35% 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.
Periploca sepium

Cross-Links

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PubChem 162890191
LOTUS LTS0234769
wikiData Q105210016