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malevamide B

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 63533707-452f-4fe7-b26a-560972ccfd5d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,12S,18S,30S,33S,36R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-4,16,25,28,33,34,39,44-octamethyl-3,15,24,27,30,36-hexa(propan-2-yl)-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecazatetracyclo[44.3.0.06,10.018,22]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone
SMILES (Canonical) CCCC1C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(C(=O)N3CCCC3C(=O)N(C(C(=O)N4CCCC4C(=O)N(C(C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)C(C)CC)C(C)C)C)C(C)C)C)C(C)C)C)C(C)C)C)C)C(C)C)C
SMILES (Isomeric) CCCC1C(C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N(C(C(=O)N2CCC[C@H]2C(=O)N(C(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(C(C(=O)N4CCC[C@H]4C(=O)N([C@H](C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)[C@@H](C)CC)C(C)C)C)C(C)C)C)C(C)C)C)C(C)C)C)C)C(C)C)C
InChI InChI=1S/C76H124N12O14/c1-24-32-52-49(16)76(101)102-63(47(13)14)75(100)80(18)50(17)64(89)78-57(42(3)4)70(95)84(22)60(44(7)8)72(97)85(23)62(46(11)12)74(99)88-40-31-37-55(88)68(93)82(20)59(43(5)6)66(91)79-58(48(15)25-2)71(96)86-38-29-36-54(86)69(94)83(21)61(45(9)10)73(98)87-39-30-35-53(87)67(92)81(19)56(65(90)77-52)41-51-33-27-26-28-34-51/h26-28,33-34,42-50,52-63H,24-25,29-32,35-41H2,1-23H3,(H,77,90)(H,78,89)(H,79,91)/t48-,49?,50-,52?,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,63+/m0/s1
InChI Key IJCFPNODXKAIPP-DBABXTLQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C76H124N12O14
Molecular Weight 1429.90 g/mol
Exact Mass 1428.93599668 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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CHEMBL453678
SCHEMBL17866978
DTXSID601335450
268544-68-9

2D Structure

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2D Structure of malevamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6655 66.55%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6026 60.26%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8152 81.52%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.8389 83.89%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.7066 70.66%
CYP2C9 inhibition - 0.7984 79.84%
CYP2C19 inhibition - 0.7447 74.47%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition + 0.6598 65.98%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6397 63.97%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6912 69.12%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6767 67.67%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7484 74.84%
Acute Oral Toxicity (c) III 0.6896 68.96%
Estrogen receptor binding + 0.7678 76.78%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding + 0.6738 67.38%
Glucocorticoid receptor binding + 0.7412 74.12%
Aromatase binding + 0.6675 66.75%
PPAR gamma + 0.8140 81.40%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8889 88.89%

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
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.06% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.01% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.92% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.60% 90.08%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.43% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.33% 95.89%
CHEMBL4072 P07858 Cathepsin B 91.65% 93.67%
CHEMBL1902 P62942 FK506-binding protein 1A 90.67% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.34% 94.45%
CHEMBL1949 P62937 Cyclophilin A 89.51% 98.57%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.76% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.73% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.63% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.35% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.17% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.92% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.57% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%

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.
Symplocos laeteviridis

Cross-Links

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PubChem 21603460
LOTUS LTS0130827
wikiData Q75065433