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MC-031

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 7d1719c2-052a-4bbd-84b8-50cf10a042d8
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
SMILES (Canonical) CC1CC23C(C=CCCCCC4C=CC5C(C4(C(=O)OC(=C2O)C(=O)O3)C)CCCC5OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC(=O)C8=C(C=CC(=C8C)Cl)O)O)C=C1C(=O)O
SMILES (Isomeric) C[C@@H]1CC23[C@H](/C=C\CCCC[C@@H]4C=C[C@H]5[C@H]([C@@]4(C(=O)OC(=C2O)C(=O)O3)C)CCC[C@@H]5O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)OC(=O)C8=C(C=CC(=C8C)Cl)O)O)C=C1C(=O)O
InChI InChI=1S/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-35(29)62-37-20-34(52)41(26(4)61-37)64-38-21-36(40(53)25(3)60-38)63-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-54H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29+,31-,34-,35+,36-,37+,38+,40-,41-,48-,49?/m1/s1
InChI Key KENNYGWGEDSIKQ-LVNKRDKJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H61ClO16
Molecular Weight 941.40 g/mol
Exact Mass 940.3648135 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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O-Demethylchlorothricin
MC 031
134637-04-0
Chlorothricin, 6C-O-demethyl-

2D Structure

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2D Structure of MC-031

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7906 79.06%
OATP1B3 inhibitior - 0.3117 31.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.7535 75.35%
CYP3A4 substrate + 0.7551 75.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.8789 87.89%
CYP2C9 inhibition - 0.7017 70.17%
CYP2C19 inhibition - 0.7602 76.02%
CYP2D6 inhibition - 0.8500 85.00%
CYP1A2 inhibition - 0.5068 50.68%
CYP2C8 inhibition + 0.7990 79.90%
CYP inhibitory promiscuity - 0.7955 79.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Danger 0.5926 59.26%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.5978 59.78%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6865 68.65%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7095 70.95%
Acute Oral Toxicity (c) III 0.2935 29.35%
Estrogen receptor binding + 0.8448 84.48%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.5643 56.43%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.5724 57.24%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.6597 65.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5551 55.51%
Fish aquatic toxicity + 1.0000 100.00%

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 98.65% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.88% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.51% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.32% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.38% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.30% 97.14%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 90.24% 97.53%
CHEMBL221 P23219 Cyclooxygenase-1 89.32% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.16% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.70% 99.15%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.56% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.15% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.92% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.46% 93.56%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.21% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.74% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.55% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 81.54% 95.00%

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 54717180
LOTUS LTS0213902
wikiData Q104988974