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Nodusmicin

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 e80e0e0c-f150-48bc-8d89-4f2a7d908d94
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILES (Canonical) CC1C=C(C23C(CC(C(=O)OC1C(C)O)OC)C=CC4C2C(C(C(C4O3)O)C)O)C
SMILES (Isomeric) C[C@@H]1/C=C(/[C@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)O)C)O)\C
InChI InChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8+/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1
InChI Key LUCYVUUQBYQHOV-JDYHGCSWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34O7
Molecular Weight 422.50 g/mol
Exact Mass 422.23045342 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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SCHEMBL18136115
76265-48-0

2D Structure

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2D Structure of Nodusmicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9736 97.36%
Caco-2 - 0.5826 58.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5314 53.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7140 71.40%
P-glycoprotein inhibitior - 0.6408 64.08%
P-glycoprotein substrate + 0.6174 61.74%
CYP3A4 substrate + 0.6638 66.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.7027 70.27%
CYP2C9 inhibition - 0.9110 91.10%
CYP2C19 inhibition - 0.8480 84.80%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.8526 85.26%
CYP2C8 inhibition - 0.7999 79.99%
CYP inhibitory promiscuity - 0.6771 67.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4954 49.54%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9611 96.11%
Skin irritation - 0.6305 63.05%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5894 58.94%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7677 76.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7503 75.03%
Acute Oral Toxicity (c) III 0.4023 40.23%
Estrogen receptor binding + 0.6085 60.85%
Androgen receptor binding + 0.6180 61.80%
Thyroid receptor binding + 0.5427 54.27%
Glucocorticoid receptor binding + 0.5711 57.11%
Aromatase binding - 0.4856 48.56%
PPAR gamma + 0.5513 55.13%
Honey bee toxicity - 0.6354 63.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8732 87.32%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.12% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.45% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.65% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 89.37% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.49% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.32% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.80% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.73% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.79% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.74% 96.47%
CHEMBL1871 P10275 Androgen Receptor 80.32% 96.43%

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 122608237
LOTUS LTS0199253
wikiData Q104395993