PlantaeDB Logo
Login Sign-up

(1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4-hydroxy-3-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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 091a41ae-e4fc-475a-8ec1-63bce6dc8149
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4-hydroxy-3-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H44N2O8/c1-40-12-10-21-16-31(44-3)30(43)19-25(21)27(40)14-23-8-9-29(42)38(47-6)37(23)49-33-18-24-15-28-35-22(11-13-41(28)2)17-34(46-5)39(48-7)36(35)26(24)20-32(33)45-4/h8-9,16-20,27-28,42-43H,10-15H2,1-7H3/t27-,28-/m0/s1
InChI Key HEIDAWQUVMFXEL-NSOVKSMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H44N2O8
Molecular Weight 668.80 g/mol
Exact Mass 668.30976637 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4-hydroxy-3-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8168 81.68%
Caco-2 - 0.7174 71.74%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5752 57.52%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8834 88.34%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9916 99.16%
P-glycoprotein inhibitior + 0.9057 90.57%
P-glycoprotein substrate - 0.6567 65.67%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9327 93.27%
CYP2C9 inhibition - 0.9650 96.50%
CYP2C19 inhibition - 0.9483 94.83%
CYP2D6 inhibition - 0.8163 81.63%
CYP1A2 inhibition - 0.8728 87.28%
CYP2C8 inhibition + 0.7313 73.13%
CYP inhibitory promiscuity - 0.9443 94.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6606 66.06%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8800 88.00%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7949 79.49%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7890 78.90%
Acute Oral Toxicity (c) III 0.7682 76.82%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.8141 81.41%
Aromatase binding + 0.6897 68.97%
PPAR gamma + 0.7171 71.71%
Honey bee toxicity - 0.8049 80.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8046 80.46%

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 99.40% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 98.86% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.71% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 97.40% 95.62%
CHEMBL2581 P07339 Cathepsin D 95.88% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.73% 89.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.28% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.92% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.59% 93.99%
CHEMBL2535 P11166 Glucose transporter 91.37% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.93% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.70% 90.00%
CHEMBL3438 Q05513 Protein kinase C zeta 89.95% 88.48%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.24% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.08% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.87% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.31% 95.17%
CHEMBL5747 Q92793 CREB-binding protein 85.87% 95.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.64% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.05% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.99% 95.89%

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.
Thalictrum revolutum

Cross-Links

Top
PubChem 163039035
LOTUS LTS0209895
wikiData Q105026833