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1-[(6aS)-1,9-dihydroxy-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]hexadecan-1-one

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 f81a4b46-f891-4841-af4a-9fb94f060db1
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 1-[(6aS)-1,9-dihydroxy-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]hexadecan-1-one
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)N1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)N1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC
InChI InChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(37)35-19-18-24-22-30(40-3)34(38)33-26-23-29(39-2)28(36)21-25(26)20-27(35)32(24)33/h21-23,27,36,38H,4-20H2,1-3H3/t27-/m0/s1
InChI Key PCKXTUJCYVAGNO-MHZLTWQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO5
Molecular Weight 551.80 g/mol
Exact Mass 551.36107366 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 9.50
Atomic LogP (AlogP) 8.25
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(6aS)-1,9-dihydroxy-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]hexadecan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7967 79.67%
Caco-2 - 0.6551 65.51%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6518 65.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6314 63.14%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.6281 62.81%
CYP3A4 substrate + 0.6461 64.61%
CYP2C9 substrate + 0.5905 59.05%
CYP2D6 substrate - 0.7232 72.32%
CYP3A4 inhibition - 0.6301 63.01%
CYP2C9 inhibition - 0.8182 81.82%
CYP2C19 inhibition - 0.6673 66.73%
CYP2D6 inhibition - 0.6609 66.09%
CYP1A2 inhibition + 0.5292 52.92%
CYP2C8 inhibition + 0.6413 64.13%
CYP inhibitory promiscuity - 0.6868 68.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6985 69.85%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5688 56.88%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8944 89.44%
Acute Oral Toxicity (c) III 0.7249 72.49%
Estrogen receptor binding + 0.6774 67.74%
Androgen receptor binding + 0.6457 64.57%
Thyroid receptor binding - 0.6044 60.44%
Glucocorticoid receptor binding + 0.6216 62.16%
Aromatase binding - 0.6040 60.40%
PPAR gamma - 0.5219 52.19%
Honey bee toxicity - 0.9254 92.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7923 79.23%
Fish aquatic toxicity + 0.9150 91.50%

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 99.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 97.74% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.35% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.79% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.23% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.21% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.18% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.51% 96.25%
CHEMBL230 P35354 Cyclooxygenase-2 87.49% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.21% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.11% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.00% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.77% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.76% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.76% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.69% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.31% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.27% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.55% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.91% 97.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.60% 89.62%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.21% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.63% 97.09%

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.
Nephroia orbiculata

Cross-Links

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PubChem 11192103
LOTUS LTS0249348
wikiData Q105205814