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(13,27-Dihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-3-oxo-20,21,23-trioxa-2-azatricyclo[16.8.1.019,25]heptacosa-1(27),4,6,10,18,25-hexaen-9-yl) carbamate

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 2e45b3f6-9ad6-414e-b74e-b63b0dbd5a8c
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (13,27-dihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-3-oxo-20,21,23-trioxa-2-azatricyclo[16.8.1.019,25]heptacosa-1(27),4,6,10,18,25-hexaen-9-yl) carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=C3C(=C2)COC(OO3)(C)C)C1)O)C)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=C3C(=C2)COC(OO3)(C)C)C1)O)C)OC)OC(=O)N)C)C)O)OC
InChI InChI=1S/C32H46N2O10/c1-17-12-22-27(36)23(15-21-16-41-32(5,6)44-43-29(21)22)34-30(37)18(2)10-9-11-24(39-7)28(42-31(33)38)20(4)14-19(3)26(35)25(13-17)40-8/h9-11,14-15,17,19,24-26,28,35-36H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37)
InChI Key DWDQGFVTMMHDIO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46N2O10
Molecular Weight 618.70 g/mol
Exact Mass 618.31524567 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 10
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 (13,27-Dihydroxy-8,14-dimethoxy-4,10,12,16,22,22-hexamethyl-3-oxo-20,21,23-trioxa-2-azatricyclo[16.8.1.019,25]heptacosa-1(27),4,6,10,18,25-hexaen-9-yl) carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9189 91.89%
Caco-2 - 0.8206 82.06%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4692 46.92%
OATP2B1 inhibitior + 0.5694 56.94%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9084 90.84%
P-glycoprotein inhibitior + 0.8573 85.73%
P-glycoprotein substrate + 0.8749 87.49%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.7297 72.97%
CYP2C9 inhibition - 0.7402 74.02%
CYP2C19 inhibition - 0.7422 74.22%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.7110 71.10%
CYP2C8 inhibition + 0.7532 75.32%
CYP inhibitory promiscuity - 0.9589 95.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6014 60.14%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.7747 77.47%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6001 60.01%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8409 84.09%
Acute Oral Toxicity (c) III 0.5792 57.92%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.7868 78.68%
Thyroid receptor binding + 0.6196 61.96%
Glucocorticoid receptor binding + 0.8004 80.04%
Aromatase binding + 0.6650 66.50%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9869 98.69%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.29% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.32% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.53% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.47% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.30% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.80% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.32% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.02% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.77% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.17% 85.11%
CHEMBL2581 P07339 Cathepsin D 88.07% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.21% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.00% 80.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.76% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.74% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.58% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.53% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.71% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.48% 96.95%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.85% 91.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.52% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 82.35% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.90% 92.68%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.75% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.65% 97.25%
CHEMBL217 P14416 Dopamine D2 receptor 80.16% 95.62%

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 162973321
LOTUS LTS0248669
wikiData Q103818749