PlantaeDB Logo
Login Sign-up

11-[1-(3,4-Dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-14,22,26-trimethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacosa-15,19-diene-2,3,9,21-tetrone

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

Top
Internal ID 41cca4e9-9ff0-40a6-945b-1a2f4746506c
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 11-[1-(3,4-dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-14,22,26-trimethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacosa-15,19-diene-2,3,9,21-tetrone
SMILES (Canonical) CC1CCC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)CC4CCC(C(C4)O)O
SMILES (Isomeric) CC1CCC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)CC4CCC(C(C4)O)O
InChI InChI=1S/C36H55NO9/c1-22-10-7-5-6-8-12-28(38)25(4)32-18-14-24(3)36(44,46-32)33(41)34(42)37-19-9-11-27(37)35(43)45-31(17-13-22)23(2)20-26-15-16-29(39)30(40)21-26/h7-8,10,12,22-27,29-32,39-40,44H,5-6,9,11,13-21H2,1-4H3
InChI Key MEIQVKKSRNVISN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H55NO9
Molecular Weight 645.80 g/mol
Exact Mass 645.38768233 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 11-[1-(3,4-Dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-14,22,26-trimethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacosa-15,19-diene-2,3,9,21-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7269 72.69%
Caco-2 - 0.8342 83.42%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6342 63.42%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9334 93.34%
P-glycoprotein inhibitior + 0.7213 72.13%
P-glycoprotein substrate + 0.7498 74.98%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.9289 92.89%
CYP2C9 inhibition - 0.9329 93.29%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.9423 94.23%
CYP2C8 inhibition + 0.5403 54.03%
CYP inhibitory promiscuity - 0.9835 98.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4754 47.54%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6398 63.98%
Human Ether-a-go-go-Related Gene inhibition + 0.7185 71.85%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6532 65.32%
skin sensitisation - 0.8804 88.04%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5727 57.27%
Acute Oral Toxicity (c) III 0.5902 59.02%
Estrogen receptor binding + 0.8319 83.19%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding - 0.5411 54.11%
Glucocorticoid receptor binding + 0.6873 68.73%
Aromatase binding + 0.5536 55.36%
PPAR gamma + 0.5893 58.93%
Honey bee toxicity - 0.7070 70.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8522 85.22%

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
CHEMBL1902 P62942 FK506-binding protein 1A 98.30% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.18% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.13% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.08% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.44% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.18% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.29% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.02% 93.04%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.87% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.78% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.60% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.44% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.63% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.42% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.20% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.18% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.09% 94.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 73999280
LOTUS LTS0172800
wikiData Q104171607