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7-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-4,21,22-triol

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 b90b71de-0314-47e2-8245-fdef7f4853a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 7-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-4,21,22-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O14/c1-17-24-21(53-40(48)30(17)54-35(4,5)33(40)47)13-37(7)22-12-18(41)29-34(2,3)23(8-9-39(29)16-38(22,39)11-10-36(24,37)6)51-32-28(26(45)20(43)15-50-32)52-31-27(46)25(44)19(42)14-49-31/h17-33,41-48H,8-16H2,1-7H3
InChI Key FPDLEPUUEAADBK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O14
Molecular Weight 768.90 g/mol
Exact Mass 768.42960671 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosane-4,21,22-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6673 66.73%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6311 63.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8184 81.84%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.5840 58.40%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8254 82.54%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8171 81.71%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.8814 88.14%
CYP2C8 inhibition + 0.7007 70.07%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7188 71.88%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6797 67.97%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5684 56.84%
Acute Oral Toxicity (c) I 0.5609 56.09%
Estrogen receptor binding + 0.6154 61.54%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding - 0.5652 56.52%
Glucocorticoid receptor binding + 0.6181 61.81%
Aromatase binding + 0.6796 67.96%
PPAR gamma + 0.7055 70.55%
Honey bee toxicity - 0.5768 57.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8917 89.17%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.46% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.44% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.82% 97.31%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.72% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.46% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.13% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 88.69% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.89% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.65% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.98% 100.00%
CHEMBL204 P00734 Thrombin 85.94% 96.01%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.76% 83.57%
CHEMBL325 Q13547 Histone deacetylase 1 85.46% 95.92%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.36% 98.99%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.05% 95.58%
CHEMBL3837 P07711 Cathepsin L 84.68% 96.61%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.58% 97.47%
CHEMBL1914 P06276 Butyrylcholinesterase 84.52% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.43% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.12% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.09% 98.75%
CHEMBL259 P32245 Melanocortin receptor 4 83.65% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.50% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.23% 100.00%
CHEMBL1871 P10275 Androgen Receptor 82.88% 96.43%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.22% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.06% 94.45%

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.
Astragalus eremophilus

Cross-Links

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PubChem 74344035
LOTUS LTS0043101
wikiData Q104999105