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Nesodine

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 0adc82f9-112a-4ca5-8ea2-3bf1b8f22b95
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name (1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
SMILES (Canonical) COC1=C(C2=C(C=C1)C3CC(CC4C3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
SMILES (Isomeric) COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@H]4C3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
InChI InChI=1S/C27H30O5/c1-30-24-11-9-20-21-15-18(14-17-5-3-4-6-19(17)21)32-25(29)12-8-16-7-10-23(28)22(13-16)26(20)27(24)31-2/h7-13,17-19,21,28H,3-6,14-15H2,1-2H3/b12-8-/t17-,18-,19?,21+/m0/s1
InChI Key FICKEVYMKDEOLD-CNQZXMBOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O5
Molecular Weight 434.50 g/mol
Exact Mass 434.20932405 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEMBL498096
BDBM50480274
(1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one

2D Structure

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2D Structure of Nesodine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 + 0.6213 62.13%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6792 67.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9511 95.11%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9708 97.08%
P-glycoprotein inhibitior + 0.8687 86.87%
P-glycoprotein substrate - 0.5962 59.62%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.6077 60.77%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition - 0.5183 51.83%
CYP2C9 inhibition - 0.8548 85.48%
CYP2C19 inhibition - 0.5495 54.95%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition + 0.7648 76.48%
CYP2C8 inhibition + 0.7005 70.05%
CYP inhibitory promiscuity - 0.6798 67.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9803 98.03%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5397 53.97%
skin sensitisation - 0.8151 81.51%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6069 60.69%
Acute Oral Toxicity (c) III 0.5076 50.76%
Estrogen receptor binding + 0.7683 76.83%
Androgen receptor binding + 0.9033 90.33%
Thyroid receptor binding + 0.5460 54.60%
Glucocorticoid receptor binding + 0.8223 82.23%
Aromatase binding + 0.6052 60.52%
PPAR gamma + 0.5731 57.31%
Honey bee toxicity - 0.8486 84.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6151 61.51%
Fish aquatic toxicity + 0.9871 98.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.10% 91.11%
CHEMBL2535 P11166 Glucose transporter 92.64% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.62% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.06% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.76% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.60% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.39% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.49% 92.88%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.27% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.97% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.16% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.73% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.37% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.90% 97.14%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.50% 94.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.95% 96.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.95% 83.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.18% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%

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.
Heimia salicifolia

Cross-Links

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PubChem 6475455
LOTUS LTS0104718
wikiData Q104251280