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Eupenicinicol D

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 7826fc1f-2f15-4cc2-b01f-f1074276a2cd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name (Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-[[(Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxoprop-1-enyl]amino]prop-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H59NO6/c1-9-21(3)27-13-11-25-33(23(5)19-29(40)35(25)44)37(27,7)31(42)15-17-39-18-16-32(43)38(8)28(22(4)10-2)14-12-26-34(38)24(6)20-30(41)36(26)45/h11-18,21-30,33-36,39-41,44-45H,9-10,19-20H2,1-8H3/b17-15-,18-16-/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,33+,34+,35+,36+,37-,38-/m1/s1
InChI Key PDJRBVYBPPZSKF-PWQNNWMXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H59NO6
Molecular Weight 625.90 g/mol
Exact Mass 625.43423860 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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(Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-[[(Z)-3-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxoprop-1-enyl]amino]prop-2-en-1-one
(Z)-1-((1S,2S,4aR,5S,6R,8R,8aS)-2-((2R)-butan-2-yl)-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-(((Z)-3-((1S,2S,4aR,5S,6R,8R,8aS)-2-((2R)-butan-2-yl)-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-oxoprop-1-enyl)amino)prop-2-en-1-one
RefChem:139467
CHEMBL4214918
CHEBI:206960

2D Structure

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2D Structure of Eupenicinicol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.8332 83.32%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5641 56.41%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6717 67.17%
P-glycoprotein inhibitior + 0.6843 68.43%
P-glycoprotein substrate - 0.5927 59.27%
CYP3A4 substrate + 0.5882 58.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition + 0.6906 69.06%
CYP2C9 inhibition - 0.8612 86.12%
CYP2C19 inhibition - 0.8528 85.28%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8201 82.01%
CYP2C8 inhibition - 0.8428 84.28%
CYP inhibitory promiscuity - 0.7654 76.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5616 56.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.7249 72.49%
Skin corrosion - 0.9101 91.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4342 43.42%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5991 59.91%
skin sensitisation - 0.7472 74.72%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7455 74.55%
Acute Oral Toxicity (c) III 0.6183 61.83%
Estrogen receptor binding + 0.7545 75.45%
Androgen receptor binding + 0.6744 67.44%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.6274 62.74%
Aromatase binding + 0.5511 55.11%
PPAR gamma + 0.6096 60.96%
Honey bee toxicity - 0.8137 81.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8901 89.01%

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 98.22% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.09% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.20% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.07% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.50% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.33% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.29% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.06% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.33% 89.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.30% 89.34%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.90% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 86.88% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.40% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.32% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.40% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.73% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.27% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.40% 91.24%
CHEMBL4208 P20618 Proteasome component C5 83.39% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.19% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.42% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.89% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.21% 91.07%

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 132576364
LOTUS LTS0148431
wikiData Q105206548