PlantaeDB Logo
Login Sign-up

Cyclonataminol

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 41f83a6a-485a-42a6-befc-96b1a4fd7736
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-ene-5,14-diol
SMILES (Canonical) CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CC(C(C5(C)C)N(C)C)O)C)C)O)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)C[C@H]([C@@H](C5(C)C)N(C)C)O)C)C)O)N(C)C
InChI InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1
InChI Key KQPMIGNYSJUHRD-VQKBPVDWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C28H48N2O2
Molecular Weight 444.70 g/mol
Exact Mass 444.37157878 g/mol
Topological Polar Surface Area (TPSA) 46.90 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
CHEMBL1651044
CHEBI:70423
BDBM50335586
Q27138761

2D Structure

Top
2D Structure of Cyclonataminol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9533 95.33%
Caco-2 - 0.5666 56.66%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4733 47.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5475 54.75%
P-glycoprotein inhibitior - 0.6166 61.66%
P-glycoprotein substrate - 0.6891 68.91%
CYP3A4 substrate + 0.6156 61.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4689 46.89%
CYP3A4 inhibition - 0.7097 70.97%
CYP2C9 inhibition - 0.7349 73.49%
CYP2C19 inhibition - 0.7078 70.78%
CYP2D6 inhibition - 0.7751 77.51%
CYP1A2 inhibition - 0.6355 63.55%
CYP2C8 inhibition - 0.8712 87.12%
CYP inhibitory promiscuity - 0.6880 68.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5184 51.84%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.7025 70.25%
Skin corrosion - 0.8665 86.65%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6975 69.75%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5331 53.31%
skin sensitisation - 0.7913 79.13%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7646 76.46%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.7036 70.36%
Glucocorticoid receptor binding + 0.6163 61.63%
Aromatase binding + 0.6747 67.47%
PPAR gamma + 0.5599 55.99%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8823 88.23%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL220 P22303 Acetylcholinesterase 22900 nM
 IC50
 PMID: 20954721

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.93% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.93% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.48% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.79% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.92% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.77% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.65% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.54% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.04% 83.57%

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.
Buxus natalensis
Tanacetum cinerariifolium

Cross-Links

Top
PubChem 53316925
NPASS NPC241879
ChEMBL CHEMBL1651044
LOTUS LTS0213121
wikiData Q27138761