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2-Ethenyl-6,7-dihydroxy-2,4b,8-trimethyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,4a,5,6,7,8a-octahydrophenanthren-9-one

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 7c3f50a6-9ead-498a-9522-bbe534fcdb15
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-ethenyl-6,7-dihydroxy-2,4b,8-trimethyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,4a,5,6,7,8a-octahydrophenanthren-9-one
SMILES (Canonical) CC1(CCC2C(=CC(=O)C3C2(CC(C(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)O)C)C1)C=C
SMILES (Isomeric) CC1(CCC2C(=CC(=O)C3C2(CC(C(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)O)C)C1)C=C
InChI InChI=1S/C26H40O9/c1-5-24(2)7-6-14-13(9-24)8-15(28)21-25(14,3)10-16(29)22(33)26(21,4)12-34-23-20(32)19(31)18(30)17(11-27)35-23/h5,8,14,16-23,27,29-33H,1,6-7,9-12H2,2-4H3
InChI Key CPTXYMHIVKVPBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O9
Molecular Weight 496.60 g/mol
Exact Mass 496.26723285 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Ethenyl-6,7-dihydroxy-2,4b,8-trimethyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,4a,5,6,7,8a-octahydrophenanthren-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7632 76.32%
Caco-2 - 0.7760 77.60%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7868 78.68%
OATP2B1 inhibitior - 0.7228 72.28%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior - 0.3249 32.49%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.5542 55.42%
P-glycoprotein inhibitior - 0.6032 60.32%
P-glycoprotein substrate - 0.7297 72.97%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.7956 79.56%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.8267 82.67%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition + 0.4641 46.41%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7097 70.97%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.5506 55.06%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7570 75.70%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7005 70.05%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5544 55.44%
Acute Oral Toxicity (c) III 0.7177 71.77%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.7033 70.33%
Thyroid receptor binding + 0.5671 56.71%
Glucocorticoid receptor binding + 0.6895 68.95%
Aromatase binding + 0.6504 65.04%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7165 71.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9653 96.53%

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 98.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.64% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.10% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.10% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.08% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.69% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.97% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 87.84% 95.93%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.76% 94.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.09% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.93% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.68% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.19% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.76% 97.36%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.73% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.51% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.74% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.56% 96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064780
LOTUS LTS0030143
wikiData Q104166305