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Lanyamycin

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 e8de5ba8-8cdd-46a0-99ba-610c9bce8b00
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 2-benzoyl-N-[(E)-1,2,6-trihydroxy-11-[(4E,6E,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-enyl]butanamide
SMILES (Canonical) CCC(C(=O)C1=CC=CC=C1)C(=O)NC(C(C(C)C(=O)C(C)C(CC(=O)C(=CCC2C(C=CC=CCC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)OC)C)O)O)O
SMILES (Isomeric) CCC(C(=O)C1=CC=CC=C1)C(=O)NC(C(C(C)C(=O)C(C)C(CC(=O)/C(=C/CC2C(/C=C/C=C/CC([C@H]([C@@H](/C=C(/C=C(\C(=O)O2)/OC)\C)C)O)C)OC)/C)O)O)O
InChI InChI=1S/C45H63NO12/c1-10-33(42(52)32-18-14-12-15-19-32)43(53)46-44(54)41(51)31(7)40(50)30(6)35(48)25-34(47)27(3)21-22-37-36(56-8)20-16-11-13-17-28(4)39(49)29(5)23-26(2)24-38(57-9)45(55)58-37/h11-16,18-21,23-24,28-31,33,35-37,39,41,44,48-49,51,54H,10,17,22,25H2,1-9H3,(H,46,53)/b13-11+,20-16+,26-23+,27-21+,38-24+/t28?,29-,30?,31?,33?,35?,36?,37?,39-,41?,44?/m1/s1
InChI Key VKNCXLQLDARYKJ-YWAHNXEHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H63NO12
Molecular Weight 810.00 g/mol
Exact Mass 809.43502644 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lanyamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9092 90.92%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4755 47.55%
OATP2B1 inhibitior - 0.5715 57.15%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.7779 77.79%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.6725 67.25%
CYP2C9 inhibition - 0.8341 83.41%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.8894 88.94%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition + 0.7414 74.14%
CYP inhibitory promiscuity - 0.9506 95.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7445 74.45%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6055 60.55%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8886 88.86%
Acute Oral Toxicity (c) III 0.5918 59.18%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.5824 58.24%
Glucocorticoid receptor binding + 0.7621 76.21%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9171 91.71%

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 98.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.18% 95.56%
CHEMBL2535 P11166 Glucose transporter 96.15% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.48% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.96% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.50% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.20% 99.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.97% 87.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.84% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.84% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.57% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.42% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.56% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.55% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.56% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.25% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.49% 93.00%
CHEMBL4208 P20618 Proteasome component C5 81.60% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.07% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 80.57% 90.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.48% 100.00%

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 146684256
LOTUS LTS0151505
wikiData Q105287882