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[8-Hydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate

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 8757f177-861d-4465-93e4-c5d5b7f318c3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [8-hydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
SMILES (Canonical) CC1CC(OC2C1C3(CCC45CC46CCC(C(C6C(CC5C3(C2)C)OC(=O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O
SMILES (Isomeric) CC1CC(OC2C1C3(CCC45CC46CCC(C(C6C(CC5C3(C2)C)OC(=O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O
InChI InChI=1S/C33H52O9/c1-16-11-23(36)41-20-13-31(6)21-12-19(40-17(2)34)27-29(3,4)22(42-28-26(38)25(37)18(35)14-39-28)7-8-33(27)15-32(21,33)10-9-30(31,5)24(16)20/h16,18-28,35-38H,7-15H2,1-6H3
InChI Key VBAWUAZSNLINMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O9
Molecular Weight 592.80 g/mol
Exact Mass 592.36113323 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-Hydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7645 76.45%
Caco-2 - 0.8314 83.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7323 73.23%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7901 79.01%
P-glycoprotein inhibitior + 0.6331 63.31%
P-glycoprotein substrate - 0.5086 50.86%
CYP3A4 substrate + 0.7240 72.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.9010 90.10%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.8732 87.32%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.8400 84.00%
CYP2C8 inhibition + 0.6067 60.67%
CYP inhibitory promiscuity - 0.9767 97.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6815 68.15%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.6513 65.13%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6446 64.46%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6841 68.41%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6587 65.87%
Acute Oral Toxicity (c) III 0.3650 36.50%
Estrogen receptor binding + 0.5728 57.28%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding - 0.5564 55.64%
Glucocorticoid receptor binding + 0.6135 61.35%
Aromatase binding + 0.6872 68.72%
PPAR gamma + 0.6262 62.62%
Honey bee toxicity - 0.6331 63.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9260 92.60%

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 97.11% 96.09%
CHEMBL204 P00734 Thrombin 96.89% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.05% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.59% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 90.62% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.68% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.01% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.73% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.55% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.59% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.34% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.08% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.70% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.67% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.67% 82.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.45% 89.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.77% 83.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 80.69% 95.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.42% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 85149362
LOTUS LTS0196791
wikiData Q105283123