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1-[14,17-dihydroxy-3-[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-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

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 fea6c16a-8dbc-42c7-8a9e-f705af48e4d4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[14,17-dihydroxy-3-[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-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(C6CC=C5C4)(CCC7(C(=O)COC)O)O)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(C6CC=C5C4)(CCC7(C(=O)COC)O)O)C)C)C)C)OC)O
InChI InChI=1S/C43H70O14/c1-23-37(45)30(49-7)19-35(52-23)56-39-25(3)54-36(21-32(39)51-9)57-38-24(2)53-34(20-31(38)50-8)55-27-12-14-40(4)26(18-27)10-11-29-28(40)13-15-41(5)42(29,46)16-17-43(41,47)33(44)22-48-6/h10,23-25,27-32,34-39,45-47H,11-22H2,1-9H3
InChI Key GNPLZKHJKZIYLO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O14
Molecular Weight 811.00 g/mol
Exact Mass 810.47655690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[14,17-dihydroxy-3-[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-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9466 94.66%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7642 76.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9583 95.83%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate + 0.6605 66.05%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8604 86.04%
CYP3A4 inhibition - 0.9203 92.03%
CYP2C9 inhibition - 0.9147 91.47%
CYP2C19 inhibition - 0.9372 93.72%
CYP2D6 inhibition - 0.9442 94.42%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition + 0.5876 58.76%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9187 91.87%
Skin irritation + 0.5122 51.22%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6641 66.41%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5944 59.44%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7915 79.15%
Acute Oral Toxicity (c) I 0.4604 46.04%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7785 77.85%
Thyroid receptor binding - 0.5745 57.45%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.7056 70.56%
PPAR gamma + 0.7603 76.03%
Honey bee toxicity - 0.7260 72.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9089 90.89%

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 99.27% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.30% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.81% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.37% 95.93%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 89.94% 87.16%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.06% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.03% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.86% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.77% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 88.30% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.01% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.16% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.18% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 85.61% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.55% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.80% 94.50%
CHEMBL5028 O14672 ADAM10 81.17% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.78% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.70% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.48% 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.
Periploca sepium

Cross-Links

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PubChem 163070607
LOTUS LTS0030826
wikiData Q105013050