2-[[9-Hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

Details

Top
Internal ID 7b41a35b-0c87-431f-ae00-517b669bffa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[9-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CCC5C6(CC(CO6)C(C)(C)O)C)C)C)O)OC7C(C(C(CO7)O)O)O)C
SMILES (Isomeric) CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CCC5C6(CC(CO6)C(C)(C)O)C)C)C)O)OC7C(C(C(CO7)O)O)O)C
InChI InChI=1S/C35H58O8/c1-29(2)24(43-28-26(39)25(38)21(37)17-41-28)9-11-35-18-34(35)13-12-32(6)22(33(7)15-19(16-42-33)30(3,4)40)8-10-31(32,5)23(34)14-20(36)27(29)35/h19-28,36-40H,8-18H2,1-7H3
InChI Key FKEJCZPKAKTTAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O8
Molecular Weight 606.80 g/mol
Exact Mass 606.41316880 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[9-Hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7397 73.97%
Caco-2 - 0.8273 82.73%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6908 69.08%
OATP2B1 inhibitior - 0.5784 57.84%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8959 89.59%
P-glycoprotein inhibitior + 0.6896 68.96%
P-glycoprotein substrate - 0.5665 56.65%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition - 0.9079 90.79%
CYP2C9 inhibition - 0.8168 81.68%
CYP2C19 inhibition - 0.8275 82.75%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8964 89.64%
CYP2C8 inhibition + 0.7046 70.46%
CYP inhibitory promiscuity - 0.9535 95.35%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7319 73.19%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6643 66.43%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8211 82.11%
Acute Oral Toxicity (c) I 0.6064 60.64%
Estrogen receptor binding - 0.5188 51.88%
Androgen receptor binding + 0.7489 74.89%
Thyroid receptor binding - 0.5594 55.94%
Glucocorticoid receptor binding + 0.5820 58.20%
Aromatase binding + 0.6706 67.06%
PPAR gamma + 0.5841 58.41%
Honey bee toxicity - 0.6087 60.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9139 91.39%

Targets

Top

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 98.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 91.32% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.34% 94.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.07% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.71% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.10% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.08% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 86.37% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.73% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.36% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.69% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.30% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.79% 96.77%
CHEMBL1871 P10275 Androgen Receptor 81.47% 96.43%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.95% 95.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.93% 91.03%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.33% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.13% 94.45%

Plants that contains it

Top
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 tragacantha

Cross-Links

Top
PubChem 162885785
LOTUS LTS0128862
wikiData Q104996554