PlantaeDB Logo
Login Sign-up

1,14-Dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-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 02eda6c8-552e-481b-8492-005b0ebb5f7b
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES (Canonical) CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
SMILES (Isomeric) CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
InChI InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3
InChI Key UBQBKOBGHRTZRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H67NO12
Molecular Weight 778.00 g/mol
Exact Mass 777.46632657 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,14-Dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6019 60.19%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5975 59.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior + 0.7852 78.52%
P-glycoprotein substrate + 0.8889 88.89%
CYP3A4 substrate + 0.7655 76.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.9687 96.87%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9266 92.66%
CYP2D6 inhibition - 0.9496 94.96%
CYP1A2 inhibition - 0.8959 89.59%
CYP2C8 inhibition + 0.5701 57.01%
CYP inhibitory promiscuity - 0.9896 98.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4732 47.32%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7431 74.31%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.8111 81.11%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.9667 96.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6973 69.73%
Acute Oral Toxicity (c) III 0.6204 62.04%
Estrogen receptor binding + 0.8654 86.54%
Androgen receptor binding + 0.8431 84.31%
Thyroid receptor binding + 0.5145 51.45%
Glucocorticoid receptor binding + 0.7596 75.96%
Aromatase binding + 0.6476 64.76%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.6613 66.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7102 71.02%

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 99.89% 97.05%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 94.24% 88.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.15% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.06% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.22% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.06% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.01% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.55% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.57% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.49% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.26% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.18% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.12% 90.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.06% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 85.95% 91.49%
CHEMBL1871 P10275 Androgen Receptor 85.60% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 85.35% 91.19%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.85% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.75% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.61% 97.14%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.78% 98.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.61% 91.03%

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 57097878
LOTUS LTS0146867
wikiData Q104198029