PlantaeDB Logo
Login Sign-up

Moenjodaramine

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 febeff07-6159-4dc5-8989-7615c3c10304
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S)-N,N-dimethyl-1-[(6R,7S,10S,11R,14R,15S,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethanamine
SMILES (Canonical) CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC5C4(COCN5C)C)C)C)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@H]5[C@]4(COCN5C)C)C)C)N(C)C
InChI InChI=1S/C28H46N2O/c1-19(29(5)6)22-13-15-28(4)24-10-9-23-20(16-21(24)12-14-27(22,28)3)8-11-25-26(23,2)17-31-18-30(25)7/h12,16,19,22-25H,8-11,13-15,17-18H2,1-7H3/t19-,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChI Key QILSEMOPVAZWLY-DSJRXEMUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46N2O
Molecular Weight 426.70 g/mol
Exact Mass 426.361014095 g/mol
Topological Polar Surface Area (TPSA) 15.70 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
36357-45-6
1H-Indeno(5',4':4,5)cyclohepta(1,2-f)(3,1)benzoxazine-10-methanamine, 3,4,4a,5,6,9,9a,10,11,12,12a,12b,13,14,14a,14b-hexadecahydro-N,N,alpha,4,9a,12a,14b-heptamethyl-, (alphaS,4aS,9aR,10S,12aS,12bR,14aR,14bS)-
DTXSID90957690
(1S)-N,N-dimethyl-1-[(6R,7S,10S,11R,14R,15S,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethanamine
N,N-Dimethyl-1-(4,9a,12a,14b-tetramethyl-3,4,4a,5,6,9,9a,10,11,12,12a,12b,13,14,14a,14b-hexadecahydro-1H-indeno[5'',4'':4',5']cyclohepta[1',2':3,4]benzo[1,2-d][1,3]oxazin-10-yl)ethan-1-amine

2D Structure

Top
2D Structure of Moenjodaramine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9367 93.67%
Caco-2 + 0.7292 72.92%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4116 41.16%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8639 86.39%
P-glycoprotein inhibitior - 0.4370 43.70%
P-glycoprotein substrate + 0.5342 53.42%
CYP3A4 substrate + 0.6662 66.62%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.4639 46.39%
CYP3A4 inhibition - 0.8409 84.09%
CYP2C9 inhibition - 0.8434 84.34%
CYP2C19 inhibition - 0.8157 81.57%
CYP2D6 inhibition - 0.8293 82.93%
CYP1A2 inhibition - 0.6982 69.82%
CYP2C8 inhibition - 0.6619 66.19%
CYP inhibitory promiscuity - 0.9276 92.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5916 59.16%
Eye corrosion - 0.9715 97.15%
Eye irritation - 0.9698 96.98%
Skin irritation - 0.7386 73.86%
Skin corrosion - 0.8278 82.78%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8518 85.18%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7616 76.16%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8079 80.79%
Acute Oral Toxicity (c) III 0.6033 60.33%
Estrogen receptor binding + 0.8803 88.03%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.6686 66.86%
Glucocorticoid receptor binding + 0.7944 79.44%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.5610 56.10%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8956 89.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.78% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.54% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.27% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 88.95% 95.00%
CHEMBL1871 P10275 Androgen Receptor 87.82% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 86.65% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.48% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.43% 97.47%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.63% 94.78%
CHEMBL1937 Q92769 Histone deacetylase 2 83.34% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.67% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.35% 91.03%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL268 P43235 Cathepsin K 80.80% 96.85%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.62% 89.05%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.50% 80.96%

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 hildebrandtii
Buxus papillosa
Buxus sempervirens

Cross-Links

Top
PubChem 5491626
LOTUS LTS0275469
wikiData Q82938143