(2,3,4,5,6-Pentahydroxycyclohexyl) 2-phenylpropanoate

Details

Top
Internal ID 23b17fba-89ac-487e-8e79-340e2532f394
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name (2,3,4,5,6-pentahydroxycyclohexyl) 2-phenylpropanoate
SMILES (Canonical) CC(C1=CC=CC=C1)C(=O)OC2C(C(C(C(C2O)O)O)O)O
SMILES (Isomeric) CC(C1=CC=CC=C1)C(=O)OC2C(C(C(C(C2O)O)O)O)O
InChI InChI=1S/C15H20O7/c1-7(8-5-3-2-4-6-8)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h2-7,9-14,16-20H,1H3
InChI Key JHQYPWGGGIXTFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H20O7
Molecular Weight 312.31 g/mol
Exact Mass 312.12090297 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.48
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2,3,4,5,6-Pentahydroxycyclohexyl) 2-phenylpropanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8482 84.82%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.8301 83.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9473 94.73%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9774 97.74%
P-glycoprotein inhibitior - 0.9387 93.87%
P-glycoprotein substrate - 0.9721 97.21%
CYP3A4 substrate - 0.6316 63.16%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.8416 84.16%
CYP3A4 inhibition - 0.8825 88.25%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.9361 93.61%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.7361 73.61%
CYP2C8 inhibition - 0.9798 97.98%
CYP inhibitory promiscuity - 0.7915 79.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7834 78.34%
Carcinogenicity (trinary) Non-required 0.6828 68.28%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.5620 56.20%
Skin corrosion - 0.8715 87.15%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7552 75.52%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.6970 69.70%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.8041 80.41%
Acute Oral Toxicity (c) III 0.7272 72.72%
Estrogen receptor binding - 0.6350 63.50%
Androgen receptor binding - 0.6849 68.49%
Thyroid receptor binding + 0.5172 51.72%
Glucocorticoid receptor binding - 0.5281 52.81%
Aromatase binding - 0.5920 59.20%
PPAR gamma - 0.6698 66.98%
Honey bee toxicity - 0.8839 88.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9309 93.09%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.51% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.05% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.60% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.57% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.14% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.95% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.71% 94.23%
CHEMBL5028 O14672 ADAM10 83.20% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.28% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.19% 93.56%

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.
Panax ginseng

Cross-Links

Top
PubChem 163005763
LOTUS LTS0105738
wikiData Q105128179