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1-[14-Hydroxy-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[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 af18975a-7ad0-4f77-bc40-19db80756eb6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[14-hydroxy-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(CCC7(C6CC=C5C4)O)C(=O)COC)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(CCC7(C6CC=C5C4)O)C(=O)COC)C)C)C)C)OC)O
InChI InChI=1S/C43H70O13/c1-23-38(45)32(48-7)19-36(51-23)55-40-25(3)53-37(21-34(40)50-9)56-39-24(2)52-35(20-33(39)49-8)54-27-12-15-41(4)26(18-27)10-11-29-28(41)13-16-42(5)30(31(44)22-47-6)14-17-43(29,42)46/h10,23-25,27-30,32-40,45-46H,11-22H2,1-9H3
InChI Key HFIBVOYIXLHYEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O13
Molecular Weight 795.00 g/mol
Exact Mass 794.48164228 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[14-Hydroxy-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[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 + 0.9726 97.26%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8030 80.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9754 97.54%
P-glycoprotein inhibitior + 0.7546 75.46%
P-glycoprotein substrate + 0.6654 66.54%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8862 88.62%
CYP2C9 inhibition - 0.9104 91.04%
CYP2C19 inhibition - 0.9406 94.06%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.6125 61.25%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5446 54.46%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9198 91.98%
Skin irritation + 0.5455 54.55%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6970 69.70%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6745 67.45%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7179 71.79%
Acute Oral Toxicity (c) I 0.4983 49.83%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding - 0.6037 60.37%
Glucocorticoid receptor binding + 0.7078 70.78%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.7412 74.12%
Honey bee toxicity - 0.7409 74.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9238 92.38%

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 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.48% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.05% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.41% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.82% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.64% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.46% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.05% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 85.82% 98.59%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.45% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.47% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.96% 95.93%
CHEMBL5028 O14672 ADAM10 82.25% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.10% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.89% 92.50%
CHEMBL4208 P20618 Proteasome component C5 81.40% 90.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.89% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.61% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%

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 163041164
LOTUS LTS0213138
wikiData Q105027350