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8-[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-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol

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 74d8931f-4aa3-4481-851d-222a81813cb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 8-[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-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6=C7C8(CCC6C5(CC4O)C)COC9(C8C(O7)CO9)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6=C7C8(CCC6C5(CC4O)C)COC9(C8C(O7)CO9)C)C)C)OC)O
InChI InChI=1S/C42H64O14/c1-20-35(44)28(45-6)14-33(50-20)55-37-22(3)52-34(16-30(37)47-8)56-36-21(2)51-32(15-29(36)46-7)53-27-13-23-9-10-24-25(40(23,4)17-26(27)43)11-12-42-19-49-41(5)38(42)31(18-48-41)54-39(24)42/h9,20-22,25-38,43-44H,10-19H2,1-8H3
InChI Key NKWMTNHQVBSJCW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[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-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9694 96.94%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7495 74.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.9677 96.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9395 93.95%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.7553 75.53%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.9024 90.24%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.9400 94.00%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.8868 88.68%
CYP2C8 inhibition + 0.5998 59.98%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4446 44.46%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.6114 61.14%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6720 67.20%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6364 63.64%
Acute Oral Toxicity (c) I 0.5253 52.53%
Estrogen receptor binding + 0.7911 79.11%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding - 0.5304 53.04%
Glucocorticoid receptor binding + 0.6800 68.00%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.6039 60.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9033 90.33%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.81% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.54% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.30% 85.14%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.86% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.55% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.03% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.79% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.65% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.16% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.46% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.08% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.00% 96.95%
CHEMBL4072 P07858 Cathepsin B 82.69% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.11% 89.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.81% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.11% 95.71%

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.
Vincetoxicum sublanceolatum

Cross-Links

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PubChem 162890209
LOTUS LTS0147788
wikiData Q105181197