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MC 034

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 3c5efed3-9d4b-4ba0-9c1e-7b3441254614
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,5S,6R)-5-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-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)CCCC5OC6C(C(C(C(O6)C)OC7CC(C(C(O7)C)OC(=O)C8=C(C=CC(=C8C)Cl)O)O)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)OC(=O)C8=C(C=CC(=C8C)Cl)O)O)O)O)C=C1C(=O)O
InChI InChI=1S/C49H61ClO17/c1-22-21-49-27(19-29(22)43(56)57)12-9-7-6-8-11-26-15-16-28-30(48(26,5)47(60)66-41(42(49)55)45(59)67-49)13-10-14-34(28)63-46-38(54)37(53)40(25(4)62-46)64-35-20-33(52)39(24(3)61-35)65-44(58)36-23(2)31(50)17-18-32(36)51/h9,12,15-19,22,24-28,30,33-35,37-40,46,51-55H,6-8,10-11,13-14,20-21H2,1-5H3,(H,56,57)/b12-9-/t22-,24-,25-,26-,27-,28+,30-,33-,34+,35+,37-,38?,39-,40-,46+,48-,49?/m1/s1
InChI Key GDKOCPOPNXYMKU-ITKXNXJMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H61ClO17
Molecular Weight 957.40 g/mol
Exact Mass 956.3597282 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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MC 034
134615-16-0
Chlorothricin, 3B-O-de(3-chloro-6-methoxy-2-methylbenzoyl)-2A-hydroxy-, 4B-(3-chloro-6-methoxy-2-methylbenzoate)

2D Structure

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2D Structure of MC 034

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7969 79.69%
OATP1B3 inhibitior - 0.2563 25.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior + 0.9542 95.42%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate + 0.7497 74.97%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.9044 90.44%
CYP2C9 inhibition - 0.7098 70.98%
CYP2C19 inhibition - 0.7370 73.70%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition - 0.5528 55.28%
CYP2C8 inhibition + 0.8122 81.22%
CYP inhibitory promiscuity - 0.8822 88.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Danger 0.5644 56.44%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.6041 60.41%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7395 73.95%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7592 75.92%
Acute Oral Toxicity (c) II 0.2973 29.73%
Estrogen receptor binding + 0.8332 83.32%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5522 55.22%
Glucocorticoid receptor binding + 0.7084 70.84%
Aromatase binding + 0.5769 57.69%
PPAR gamma + 0.7990 79.90%
Honey bee toxicity - 0.6421 64.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5651 56.51%
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 99.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.63% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.24% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.80% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.47% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.26% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.27% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.12% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.81% 91.19%
CHEMBL2581 P07339 Cathepsin D 90.64% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.75% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.18% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.16% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.62% 97.14%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 88.37% 97.53%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.78% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 85.84% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.76% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.01% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.27% 96.37%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.05% 96.47%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.97% 97.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.36% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%

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 54717178
LOTUS LTS0270246
wikiData Q105006762