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(3R,10S,20R,27R)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,23,33(38),34,36-hexaene-2,9,12,19,26,29-hexone

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 34318b4e-9132-4a03-9047-f87eb8c1caa1
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (3R,10S,20R,27R)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,23,33(38),34,36-hexaene-2,9,12,19,26,29-hexone
SMILES (Canonical) CC1C(=O)N2C(CCCN2)C(=O)N3C(CC4(C3NC5=C4C=CC(=C5)Cl)O)C(=O)NC(C(=O)N6C(CCC=N6)C(=O)N7C(C=C(C=N7)OC)C(=O)N1C)C(C)C
SMILES (Isomeric) C[C@H]1C(=O)N2[C@H](CCCN2)C(=O)N3C(CC4(C3NC5=C4C=CC(=C5)Cl)O)C(=O)N[C@@H](C(=O)N6[C@H](CCC=N6)C(=O)N7C(C=C(C=N7)OC)C(=O)N1C)C(C)C
InChI InChI=1S/C36H45ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,13-15,17-19,24-28,35,38,41,54H,6-9,12,16H2,1-5H3,(H,42,48)/t19-,24+,25+,26?,27?,28+,35?,36?/m0/s1
InChI Key QJBHHUBEIMMRGQ-HMEHEACCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45ClN10O8
Molecular Weight 781.30 g/mol
Exact Mass 780.3110361 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.08
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,10S,20R,27R)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,23,33(38),34,36-hexaene-2,9,12,19,26,29-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9380 93.80%
Caco-2 - 0.8455 84.55%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9725 97.25%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.8226 82.26%
CYP3A4 substrate + 0.7482 74.82%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.5294 52.94%
CYP2C9 inhibition - 0.5542 55.42%
CYP2C19 inhibition - 0.5459 54.59%
CYP2D6 inhibition - 0.8586 85.86%
CYP1A2 inhibition - 0.7707 77.07%
CYP2C8 inhibition + 0.7492 74.92%
CYP inhibitory promiscuity - 0.6222 62.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6034 60.34%
Human Ether-a-go-go-Related Gene inhibition - 0.5444 54.44%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7235 72.35%
Acute Oral Toxicity (c) III 0.5932 59.32%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.6782 67.82%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.6206 62.06%
PPAR gamma + 0.7981 79.81%
Honey bee toxicity - 0.6905 69.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8784 87.84%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.15% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.03% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.74% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.32% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.22% 95.89%
CHEMBL4208 P20618 Proteasome component C5 94.73% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.28% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 91.17% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.17% 97.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.17% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.04% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.01% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.69% 90.24%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.15% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.22% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 87.14% 93.92%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.92% 90.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.59% 86.92%
CHEMBL2443 P49862 Kallikrein 7 83.85% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.68% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.57% 93.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.39% 92.68%
CHEMBL3524 P56524 Histone deacetylase 4 83.14% 92.97%
CHEMBL204 P00734 Thrombin 82.64% 96.01%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.55% 89.62%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.51% 99.09%
CHEMBL3384 Q16512 Protein kinase N1 81.55% 80.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.26% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 81.14% 91.19%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.10% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.93% 93.65%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.91% 95.50%
CHEMBL5957 P21589 5'-nucleotidase 80.79% 97.78%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.64% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.47% 96.67%
CHEMBL1902 P62942 FK506-binding protein 1A 80.26% 97.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163112645
LOTUS LTS0176621
wikiData Q105222526