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[(3R,5S,6R,7S,8E,10S,11S,14E)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-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 1d51b052-afda-49ee-af27-5cb6274384ad
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(3R,5S,6R,7S,8E,10S,11S,14E)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(CCC=C(C(=O)NC2=C3C(=C(C(=C2O)C1)OC)NC(=O)CS3)C)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)NC2=C3C(=C(C(=C2O)C1)OC)NC(=O)CS3)\C)OC)OC(=O)N)\C)C)O)OC
InChI InChI=1S/C31H45N3O9S/c1-15-11-19-26(37)23(29-24(28(19)42-7)33-22(35)14-44-29)34-30(38)16(2)9-8-10-20(40-5)27(43-31(32)39)18(4)13-17(3)25(36)21(12-15)41-6/h9,13,15,17,20-21,25,27,36-37H,8,10-12,14H2,1-7H3,(H2,32,39)(H,33,35)(H,34,38)/b16-9+,18-13+/t15-,17+,20+,21+,25-,27+/m1/s1
InChI Key QGZAKVRVQXKUBI-KDEKQAKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H45N3O9S
Molecular Weight 635.80 g/mol
Exact Mass 635.28765120 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,5S,6R,7S,8E,10S,11S,14E)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-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 + 0.8430 84.30%
Caco-2 - 0.8298 82.98%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4380 43.80%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8409 84.09%
P-glycoprotein inhibitior + 0.7881 78.81%
P-glycoprotein substrate + 0.7826 78.26%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate + 0.6072 60.72%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.7084 70.84%
CYP2C19 inhibition - 0.6369 63.69%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition - 0.7171 71.71%
CYP2C8 inhibition + 0.6634 66.34%
CYP inhibitory promiscuity - 0.9066 90.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5651 56.51%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6951 69.51%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.7067 70.67%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9467 94.67%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.18% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.06% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.82% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 92.17% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.52% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.39% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.28% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.81% 90.17%
CHEMBL204 P00734 Thrombin 90.48% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.46% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.19% 93.03%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.18% 95.64%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.14% 94.97%
CHEMBL2535 P11166 Glucose transporter 87.94% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.87% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.71% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.43% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.25% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.44% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.15% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.73% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.14% 94.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.06% 92.68%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.88% 94.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 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 53380950
LOTUS LTS0216331
wikiData Q105220779