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Oncinotine

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 28c73a3a-a265-4035-89c7-c00641f34797
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (17R)-5-(4-aminobutyl)-1,5-diazabicyclo[15.4.0]henicosan-6-one
SMILES (Canonical) C1CCCCCC(=O)N(CCCN2CCCCC2CCCC1)CCCCN
SMILES (Isomeric) C1CCCCCC(=O)N(CCCN2CCCC[C@H]2CCCC1)CCCCN
InChI InChI=1S/C23H45N3O/c24-17-10-12-19-26-21-13-20-25-18-11-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/t22-/m1/s1
InChI Key BMGOFEXYTOOWHE-JOCHJYFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H45N3O
Molecular Weight 379.60 g/mol
Exact Mass 379.35626307 g/mol
Topological Polar Surface Area (TPSA) 49.60 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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21008-79-7
(17R)-5-(4-aminobutyl)-1,5-diazabicyclo[15.4.0]henicosan-6-one
Pyrido(1,2-e)(1,5)diazacycloheptadecin-5(6H)-one, 4-(4-aminobutyl)octadecahydro-, (R)-
Pyrido[1,2-e][1,5]diazacycloheptadecin-5(6H)-one, 4-(4-aminobutyl)octadecahydro-, (R)-
DTXSID20943309
BMGOFEXYTOOWHE-JOCHJYFZSA-N
4-(4-Aminobutyl)octadecahydropyrido[1,2-E][1,5]diazacycloheptadecin-5(6H)-one
4-(4-Aminobutyl)octadecahydropyrido[1,2-E][1,5]diazacycloheptadecin-5(6H)-one #

2D Structure

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2D Structure of Oncinotine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.6850 68.50%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Lysosomes 0.5681 56.81%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.9538 95.38%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior - 0.5059 50.59%
P-glycoprotein inhibitior - 0.8896 88.96%
P-glycoprotein substrate - 0.6674 66.74%
CYP3A4 substrate + 0.5343 53.43%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate + 0.4479 44.79%
CYP3A4 inhibition - 0.9921 99.21%
CYP2C9 inhibition - 0.9651 96.51%
CYP2C19 inhibition - 0.9580 95.80%
CYP2D6 inhibition - 0.7814 78.14%
CYP1A2 inhibition - 0.9175 91.75%
CYP2C8 inhibition - 0.9504 95.04%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9102 91.02%
Eye irritation + 0.5981 59.81%
Skin irritation - 0.6457 64.57%
Skin corrosion - 0.7778 77.78%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5447 54.47%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) III 0.6969 69.69%
Estrogen receptor binding - 0.6137 61.37%
Androgen receptor binding - 0.5893 58.93%
Thyroid receptor binding - 0.6016 60.16%
Glucocorticoid receptor binding - 0.6184 61.84%
Aromatase binding - 0.6318 63.18%
PPAR gamma - 0.5778 57.78%
Honey bee toxicity - 0.9498 94.98%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.9773 97.73%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL3012 Q13946 Phosphodiesterase 7A 92.04% 99.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.40% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 90.73% 80.71%
CHEMBL1978 P11511 Cytochrome P450 19A1 90.01% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 89.12% 93.18%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.12% 90.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.97% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.49% 96.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.99% 94.78%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.91% 91.43%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 86.53% 83.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.52% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.40% 95.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.22% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 84.83% 95.27%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.34% 98.46%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.17% 91.38%
CHEMBL2916 O14746 Telomerase reverse transcriptase 83.34% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.33% 95.83%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.47% 93.04%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.08% 95.34%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.93% 96.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.27% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.11% 91.71%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 81.04% 95.61%
CHEMBL4530 P00488 Coagulation factor XIII 80.51% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.10% 93.40%

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.
Oncinotis tenuiloba

Cross-Links

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PubChem 192984
LOTUS LTS0170738
wikiData Q82920371