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Moriniafungin D

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 0693b19f-5ac8-4c3b-9696-ffc231dd7bac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2S,5R,6R,7R,9R,10R)-10-hydroxy-6-methoxy-2-(4-methoxy-4-oxobutyl)-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES (Canonical) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCC(=O)OC)O
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[C@H](C(=O)O6)CCCC(=O)OC)O
InChI InChI=1S/C34H48O12/c1-17(2)23-12-20-13-31(15-35)22-11-10-18(3)21(22)14-32(20,33(23,31)30(39)40)16-43-29-26(37)34(27(42-6)19(4)44-29)45-24(28(38)46-34)8-7-9-25(36)41-5/h12,15,17-22,24,26-27,29,37H,7-11,13-14,16H2,1-6H3,(H,39,40)/t18-,19-,20+,21-,22-,24+,26-,27-,29-,31+,32+,33+,34-/m1/s1
InChI Key XKGRSIKVWMUHED-XVISKKNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48O12
Molecular Weight 648.70 g/mol
Exact Mass 648.31457696 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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CHEMBL4471114

2D Structure

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2D Structure of Moriniafungin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9395 93.95%
Caco-2 - 0.8251 82.51%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7886 78.86%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate + 0.7048 70.48%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.8723 87.23%
CYP2C9 inhibition - 0.8052 80.52%
CYP2C19 inhibition - 0.8928 89.28%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition + 0.7466 74.66%
CYP inhibitory promiscuity - 0.8620 86.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4884 48.84%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5524 55.24%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5352 53.52%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6562 65.62%
Acute Oral Toxicity (c) I 0.6435 64.35%
Estrogen receptor binding + 0.7173 71.73%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7735 77.35%
Aromatase binding + 0.6933 69.33%
PPAR gamma + 0.7017 70.17%
Honey bee toxicity - 0.7000 70.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9815 98.15%

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 99.39% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.79% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.93% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.75% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 90.70% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 90.07% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.86% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.77% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.07% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.78% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.85% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.65% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.92% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.63% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.17% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.06% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.38% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.58% 97.36%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.48% 94.97%

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.
Alnus firma

Cross-Links

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PubChem 145721229
LOTUS LTS0090432
wikiData Q105378642