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[(2R,3S,5S,6R,7S,8E,10S,11S,12Z,14E)-26-hydroxy-2,5,6,11-tetramethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(25),8,12,14,18(26),19(24)-hexaen-10-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 9e265be9-aee1-44f2-91ea-36dbdb93ab20
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(2R,3S,5S,6R,7S,8E,10S,11S,12Z,14E)-26-hydroxy-2,5,6,11-tetramethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(25),8,12,14,18(26),19(24)-hexaen-10-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=CC3=C2SCC(=O)N3)C1OC)O)C)OC)OC(=O)N)C)C)OC)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=C(C(=CC3=C2SCC(=O)N3)[C@@H]1OC)O)/C)OC)OC(=O)N)\C)C)OC)OC
InChI InChI=1S/C32H45N3O9S/c1-16-10-9-11-22(40-5)29(44-32(33)39)18(3)12-17(2)28(43-8)23(41-6)13-19(4)27(42-7)20-14-21-30(45-15-24(36)34-21)25(26(20)37)35-31(16)38/h9-12,14,17,19,22-23,27-29,37H,13,15H2,1-8H3,(H2,33,39)(H,34,36)(H,35,38)/b11-9-,16-10+,18-12+/t17-,19-,22-,23-,27+,28+,29-/m0/s1
InChI Key GYBQYXANPDPLKQ-DJQZFUDLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H45N3O9S
Molecular Weight 647.80 g/mol
Exact Mass 647.28765120 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,5S,6R,7S,8E,10S,11S,12Z,14E)-26-hydroxy-2,5,6,11-tetramethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(25),8,12,14,18(26),19(24)-hexaen-10-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 + 0.8588 85.88%
Caco-2 - 0.8002 80.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3693 36.93%
OATP2B1 inhibitior - 0.5637 56.37%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.8831 88.31%
P-glycoprotein substrate + 0.8801 88.01%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8553 85.53%
CYP3A4 inhibition - 0.8667 86.67%
CYP2C9 inhibition - 0.7441 74.41%
CYP2C19 inhibition - 0.6841 68.41%
CYP2D6 inhibition - 0.8859 88.59%
CYP1A2 inhibition - 0.7378 73.78%
CYP2C8 inhibition + 0.6847 68.47%
CYP inhibitory promiscuity - 0.8896 88.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9355 93.55%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4224 42.24%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5931 59.31%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8717 87.17%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.5649 56.49%
Glucocorticoid receptor binding + 0.8258 82.58%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.7058 70.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9562 95.62%

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 98.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.00% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 94.33% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.19% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.74% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.62% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.51% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.16% 89.63%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.99% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.82% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.74% 93.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.77% 97.36%
CHEMBL4208 P20618 Proteasome component C5 82.52% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.15% 95.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.48% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.24% 92.68%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.67% 94.97%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.49% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.39% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.03% 93.00%

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 57342895
LOTUS LTS0152894
wikiData Q105023532