[5-Acetyloxy-2,3,4-trihydroxy-6-(2-methylbutanoyloxy)cyclohexyl] 2-methylbutanoate

Details

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Internal ID 902038bc-7d99-4e2d-b3e8-89cf8878f747
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [5-acetyloxy-2,3,4-trihydroxy-6-(2-methylbutanoyloxy)cyclohexyl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)CC)OC(=O)C)O)O)O
SMILES (Isomeric) CCC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)CC)OC(=O)C)O)O)O
InChI InChI=1S/C18H30O9/c1-6-8(3)17(23)26-15-13(22)11(20)12(21)14(25-10(5)19)16(15)27-18(24)9(4)7-2/h8-9,11-16,20-22H,6-7H2,1-5H3
InChI Key BWVMGVDZXXQVKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H30O9
Molecular Weight 390.40 g/mol
Exact Mass 390.18898253 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-2,3,4-trihydroxy-6-(2-methylbutanoyloxy)cyclohexyl] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7530 75.30%
Caco-2 - 0.6965 69.65%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8079 80.79%
P-glycoprotein inhibitior - 0.6474 64.74%
P-glycoprotein substrate - 0.9449 94.49%
CYP3A4 substrate - 0.5569 55.69%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.8549 85.49%
CYP3A4 inhibition - 0.8810 88.10%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.9337 93.37%
CYP2D6 inhibition - 0.8822 88.22%
CYP1A2 inhibition - 0.9404 94.04%
CYP2C8 inhibition - 0.9729 97.29%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7997 79.97%
Carcinogenicity (trinary) Non-required 0.7028 70.28%
Eye corrosion - 0.9680 96.80%
Eye irritation - 0.8493 84.93%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9148 91.48%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5805 58.05%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7207 72.07%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7017 70.17%
Acute Oral Toxicity (c) III 0.7158 71.58%
Estrogen receptor binding + 0.6842 68.42%
Androgen receptor binding - 0.6383 63.83%
Thyroid receptor binding + 0.5612 56.12%
Glucocorticoid receptor binding - 0.5618 56.18%
Aromatase binding - 0.5707 57.07%
PPAR gamma - 0.6605 66.05%
Honey bee toxicity - 0.8131 81.31%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8455 84.55%
Fish aquatic toxicity + 0.9333 93.33%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.65% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.13% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.41% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.00% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.85% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.34% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.57% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.28% 82.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.56% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.48% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 80.25% 95.93%

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.
Hymenoxys richardsonii

Cross-Links

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PubChem 162852803
LOTUS LTS0218909
wikiData Q104947698