PlantaeDB Logo
Login Sign-up

Lepadiformine C

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

Top
Internal ID 889db8b8-97ff-4250-88e3-fdb957230e45
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (5R,7aS,11aS)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
SMILES (Canonical) CCCCC1CCC2CCCCC23N1CCC3
SMILES (Isomeric) CCCC[C@@H]1CC[C@@H]2CCCC[C@@]23N1CCC3
InChI InChI=1S/C16H29N/c1-2-3-8-15-10-9-14-7-4-5-11-16(14)12-6-13-17(15)16/h14-15H,2-13H2,1H3/t14-,15+,16-/m0/s1
InChI Key ARTIWNYIINGTLF-XHSDSOJGSA-N
Popularity 31 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H29N
Molecular Weight 235.41 g/mol
Exact Mass 235.229999929 g/mol
Topological Polar Surface Area (TPSA) 3.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
CHEMBL1187743
(5R,7aS,11aS)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline

2D Structure

Top
2D Structure of Lepadiformine C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 + 0.7651 76.51%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5077 50.77%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior - 0.6833 68.33%
P-glycoprotein inhibitior - 0.9442 94.42%
P-glycoprotein substrate - 0.5769 57.69%
CYP3A4 substrate + 0.5238 52.38%
CYP2C9 substrate - 0.8134 81.34%
CYP2D6 substrate + 0.6621 66.21%
CYP3A4 inhibition - 0.8474 84.74%
CYP2C9 inhibition - 0.8025 80.25%
CYP2C19 inhibition + 0.5121 51.21%
CYP2D6 inhibition - 0.5482 54.82%
CYP1A2 inhibition - 0.7537 75.37%
CYP2C8 inhibition - 0.8180 81.80%
CYP inhibitory promiscuity + 0.5642 56.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6966 69.66%
Eye corrosion - 0.9161 91.61%
Eye irritation + 0.8615 86.15%
Skin irritation - 0.6348 63.48%
Skin corrosion + 0.5116 51.16%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5623 56.23%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.7956 79.56%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7542 75.42%
Acute Oral Toxicity (c) II 0.4637 46.37%
Estrogen receptor binding - 0.7724 77.24%
Androgen receptor binding - 0.6447 64.47%
Thyroid receptor binding - 0.5863 58.63%
Glucocorticoid receptor binding - 0.7149 71.49%
Aromatase binding - 0.7260 72.60%
PPAR gamma - 0.8956 89.56%
Honey bee toxicity - 0.9669 96.69%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5048 50.48%
Fish aquatic toxicity + 0.8680 86.80%

Targets

Top

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.90% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.66% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL259 P32245 Melanocortin receptor 4 93.45% 95.38%
CHEMBL238 Q01959 Dopamine transporter 92.35% 95.88%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.27% 91.81%
CHEMBL237 P41145 Kappa opioid receptor 90.74% 98.10%
CHEMBL233 P35372 Mu opioid receptor 90.58% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.95% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.20% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.58% 99.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.34% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.05% 96.38%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.03% 90.24%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.77% 95.34%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.53% 97.50%
CHEMBL4072 P07858 Cathepsin B 87.44% 93.67%
CHEMBL3012 Q13946 Phosphodiesterase 7A 87.40% 99.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.92% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.82% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.28% 92.86%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.34% 98.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.09% 82.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.03% 89.63%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.16% 93.04%
CHEMBL204 P00734 Thrombin 81.94% 96.01%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.66% 95.27%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.58% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.53% 97.64%
CHEMBL5646 Q6L5J4 FML2_HUMAN 81.10% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.00% 94.66%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.25% 91.76%

Plants that contains it

Top
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

Top
PubChem 11601489
LOTUS LTS0169633
wikiData Q104917562