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Linearmycin C

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 dc01bfd6-7496-4266-913a-de1504e252e4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (2E,4E,6E,8E,10E,14E,20E,22E,24E,26E,28E,40E,50E,54E)-63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid
SMILES (Canonical) CC(C=CCCC=CC=CC=CC=CC=C(C)C(=O)O)C(C(C)C(C=CC=CC=CC=CC=CCC(C(C)C(=O)CC(CC(CC(C=CCC(CC(CC(CC(C=CCC(C=CCC(CC(CCCCN)O)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(/C=C/CC/C=C/C=C/C=C/C=C/C=C(\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)CC(CC(CC(/C=C/CC(CC(CC(CC(/C=C/CC(/C=C/CC(CC(CCCCN)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C67H105NO16/c1-49(30-21-17-13-9-6-5-7-10-14-18-22-31-50(2)67(83)84)66(82)52(4)64(80)40-24-20-16-12-8-11-15-19-23-39-63(79)51(3)65(81)48-62(78)47-61(77)45-58(74)38-29-37-57(73)44-60(76)46-59(75)43-56(72)36-28-34-53(69)33-27-35-55(71)42-54(70)32-25-26-41-68/h5-12,14-16,18-24,27-31,33,36,38,40,49,51-64,66,69-80,82H,13,17,25-26,32,34-35,37,39,41-48,68H2,1-4H3,(H,83,84)/b7-5+,9-6+,12-8+,14-10+,15-11+,20-16+,22-18+,23-19+,30-21+,33-27+,36-28+,38-29+,40-24+,50-31+
InChI Key UDHUSHDWZRJLRJ-SGLVRUAKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C67H105NO16
Molecular Weight 1180.50 g/mol
Exact Mass 1179.74333626 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 6.62
H-Bond Acceptor 16
H-Bond Donor 15
Rotatable Bonds 48

Synonyms

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(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E,28E,40E,50E,54E)-63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid
RefChem:153525
(2E,4E,6E,8E,10E,14E,20E,22E,24E,26E,28E,40E,50E,54E)-63-Amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoate
CHEBI:210490

2D Structure

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2D Structure of Linearmycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7783 77.83%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5433 54.33%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9762 97.62%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.7510 75.10%
CYP3A4 substrate + 0.6831 68.31%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.8930 89.30%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.8900 89.00%
CYP2D6 inhibition - 0.8482 84.82%
CYP1A2 inhibition - 0.7237 72.37%
CYP2C8 inhibition + 0.5783 57.83%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6595 65.95%
Eye corrosion - 0.9770 97.70%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8313 83.13%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5956 59.56%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding + 0.6097 60.97%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding - 0.5493 54.93%
PPAR gamma + 0.7405 74.05%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4130 41.30%

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 97.20% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.30% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.91% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 92.73% 87.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.22% 98.75%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 91.70% 97.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.35% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.17% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.51% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.89% 93.56%
CHEMBL4581 P52732 Kinesin-like protein 1 86.44% 93.18%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.06% 92.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.93% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.86% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.36% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.34% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.99% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 81.62% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.58% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.55% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.51% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.28% 95.56%

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 139590153
LOTUS LTS0117622
wikiData Q105270366