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Plakinamine A

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 9547968a-1acb-4438-b435-d81e04d2ca1c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-26H,6,8-17,30H2,1-5H3/t19-,20+,21-,24-,25+,26+,28+,29-/m1/s1
InChI Key CWYDWJDPKSMUPT-MADLDNGBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46N2
Molecular Weight 422.70 g/mol
Exact Mass 422.366099476 g/mol
Topological Polar Surface Area (TPSA) 38.40 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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93474-13-6
(3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SCHEMBL3122297
CHEBI:80784
DTXSID80616300
C16894
Q27149832
(3R,5S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-{1-[4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl}-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (non-preferred name)

2D Structure

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2D Structure of Plakinamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.5432 54.32%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5449 54.49%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.8933 89.33%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.9484 94.84%
P-glycoprotein inhibitior + 0.6132 61.32%
P-glycoprotein substrate + 0.6037 60.37%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7967 79.67%
CYP3A4 inhibition - 0.8143 81.43%
CYP2C9 inhibition - 0.7393 73.93%
CYP2C19 inhibition - 0.7241 72.41%
CYP2D6 inhibition - 0.7444 74.44%
CYP1A2 inhibition - 0.7695 76.95%
CYP2C8 inhibition - 0.7283 72.83%
CYP inhibitory promiscuity - 0.5121 51.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5979 59.79%
Eye corrosion - 0.9622 96.22%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.7010 70.10%
Skin corrosion - 0.7688 76.88%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7872 78.72%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6169 61.69%
skin sensitisation - 0.7096 70.96%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7952 79.52%
Acute Oral Toxicity (c) III 0.6301 63.01%
Estrogen receptor binding + 0.7484 74.84%
Androgen receptor binding + 0.5489 54.89%
Thyroid receptor binding + 0.7400 74.00%
Glucocorticoid receptor binding + 0.8062 80.62%
Aromatase binding + 0.5262 52.62%
PPAR gamma + 0.5988 59.88%
Honey bee toxicity - 0.8225 82.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9910 99.10%

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 98.46% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.78% 95.69%
CHEMBL226 P30542 Adenosine A1 receptor 93.04% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.40% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.71% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.32% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.20% 100.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.02% 80.96%
CHEMBL221 P23219 Cyclooxygenase-1 86.03% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.99% 95.56%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 85.55% 88.81%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.11% 82.69%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.88% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.33% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.91% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.53% 93.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.43% 85.30%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.07% 96.38%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.20% 93.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.39% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 21606893
LOTUS LTS0055794
wikiData Q27149832