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(15R)-18-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-11,19-dimethoxy-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,11,16,18-heptaen-15-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

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Internal ID cedf3a0e-17ae-4b3f-8b3c-70ab3c40783f
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (15R)-18-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-11,19-dimethoxy-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,11,16,18-heptaen-15-ol
SMILES (Canonical) CN1CCC2=C(C(=C(C=C2C1CC3=CC(=C(C=C3OC4=C(C5=C6C(=C4)C(CNC6=C(C7=C5C8=C(C=C7)OCO8)OC)O)OC)OC)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3OC4=C(C5=C6C(=C4)[C@H](CNC6=C(C7=C5C8=C(C=C7)OCO8)OC)O)OC)OC)OC)OC)OC)OC
InChI InChI=1S/C41H44N2O11/c1-43-12-11-21-23(15-31(47-4)41(51-8)38(21)49-6)25(43)13-20-14-29(45-2)30(46-3)17-28(20)54-32-16-24-26(44)18-42-36-33(24)35(39(32)50-7)34-22(37(36)48-5)9-10-27-40(34)53-19-52-27/h9-10,14-17,25-26,42,44H,11-13,18-19H2,1-8H3/t25-,26-/m0/s1
InChI Key YRJXNTYZVFUKPV-UIOOFZCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H44N2O11
Molecular Weight 740.80 g/mol
Exact Mass 740.29451022 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15R)-18-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-11,19-dimethoxy-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,11,16,18-heptaen-15-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7298 72.98%
Caco-2 - 0.7295 72.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4100 41.00%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9827 98.27%
P-glycoprotein inhibitior + 0.8769 87.69%
P-glycoprotein substrate + 0.6662 66.62%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate + 0.5626 56.26%
CYP3A4 inhibition - 0.8345 83.45%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.7533 75.33%
CYP2D6 inhibition - 0.7168 71.68%
CYP1A2 inhibition - 0.8925 89.25%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.8989 89.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6199 61.99%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8604 86.04%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5150 51.50%
skin sensitisation - 0.8671 86.71%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) III 0.6747 67.47%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.6461 64.61%
Thyroid receptor binding + 0.6345 63.45%
Glucocorticoid receptor binding + 0.8172 81.72%
Aromatase binding + 0.7115 71.15%
PPAR gamma + 0.7225 72.25%
Honey bee toxicity - 0.7467 74.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7499 74.99%

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 98.45% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.32% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.95% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.88% 96.77%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL240 Q12809 HERG 96.78% 89.76%
CHEMBL261 P00915 Carbonic anhydrase I 94.80% 96.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.59% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.13% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.85% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.34% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.76% 92.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.53% 90.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.16% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.82% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 87.58% 82.67%
CHEMBL5747 Q92793 CREB-binding protein 87.24% 95.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.29% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.30% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.76% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.74% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.54% 89.50%
CHEMBL2056 P21728 Dopamine D1 receptor 80.85% 91.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.80% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.62% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.40% 92.94%

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.
Isopyrum thalictroides

Cross-Links

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PubChem 163106774
LOTUS LTS0135245
wikiData Q105352833