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Maclafungin

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 a0762542-0886-4dd8-a842-b65f0795b4c9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILES (Canonical) CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C(C)O)O)C)OC(=O)C=CC(C(C(C(CC(CC(C(C(CCC=CC=C1)O)C)O)OC)O)C)O)CC)CCCO
SMILES (Isomeric) CCC\1CCC2C(C(CC3(O2)CCC(C(O3)CC(C(C)O)O)C)OC(=O)/C=C/C(C(C(C(CC(CC(C(C(CC/C=C/C=C1)O)C)O)OC)O)C)O)CC)CCCO
InChI InChI=1S/C46H80O12/c1-8-33-15-12-10-11-13-17-37(49)30(4)38(50)25-35(55-7)26-39(51)31(5)45(54)34(9-2)19-21-44(53)56-43-28-46(57-41(20-18-33)36(43)16-14-24-47)23-22-29(3)42(58-46)27-40(52)32(6)48/h10-12,15,19,21,29-43,45,47-52,54H,8-9,13-14,16-18,20,22-28H2,1-7H3/b11-10+,15-12+,21-19+
InChI Key FLYKWDUJFCRUET-VRIAYSOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O12
Molecular Weight 825.10 g/mol
Exact Mass 824.56497798 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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(5E,7E,21E)-6'-(2,3-dihydroxybutyl)-4,20-diethyl-11,13,17,19-tetrahydroxy-29-(3-hydroxypropyl)-15-methoxy-5',12,18-trimethyl-spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-tetrahydropyran]-23-one
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3-one, 6'-(2,3-dihydroxybutyl)-6,22-diethyl-3',4',5',6'-tetrahydro-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethyl-, (4E,18E,20E)-

2D Structure

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2D Structure of Maclafungin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5967 59.67%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7410 74.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.8099 80.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.7835 78.35%
CYP3A4 substrate + 0.7294 72.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7148 71.48%
CYP2C9 inhibition - 0.9217 92.17%
CYP2C19 inhibition - 0.8824 88.24%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.9198 91.98%
CYP2C8 inhibition + 0.7328 73.28%
CYP inhibitory promiscuity - 0.9720 97.20%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7424 74.24%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.6860 68.60%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7999 79.99%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5121 51.21%
skin sensitisation - 0.9126 91.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7642 76.42%
Acute Oral Toxicity (c) III 0.4525 45.25%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.6938 69.38%
Thyroid receptor binding - 0.4891 48.91%
Glucocorticoid receptor binding + 0.6812 68.12%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7244 72.44%
Honey bee toxicity - 0.6468 64.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8706 87.06%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.08% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.99% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.25% 94.45%
CHEMBL204 P00734 Thrombin 95.03% 96.01%
CHEMBL2581 P07339 Cathepsin D 91.49% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.25% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.90% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.70% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.97% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.65% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.47% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.62% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.28% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.88% 97.29%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.69% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.50% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.90% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.75% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 81.43% 97.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.10% 96.61%
CHEMBL325 Q13547 Histone deacetylase 1 80.65% 95.92%

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 6475687
LOTUS LTS0128450
wikiData Q104997628