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Lauterine

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 b5042af1-ee57-4c9d-828b-9f3c048c5b2b
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILES (Canonical) COC1=CC2=C(C=C1)C(=O)C3=NC=CC4=CC5=C(C2=C43)OCO5
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=O)C3=NC=CC4=CC5=C(C2=C43)OCO5
InChI InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3
InChI Key BHFUORVSBHCRKK-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C18H11NO4
Molecular Weight 305.30 g/mol
Exact Mass 305.06880783 g/mol
Topological Polar Surface Area (TPSA) 57.60 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lauterine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 + 0.8673 86.73%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6511 65.11%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.9423 94.23%
OATP1B3 inhibitior + 0.9647 96.47%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8469 84.69%
P-glycoprotein inhibitior - 0.6131 61.31%
P-glycoprotein substrate - 0.8062 80.62%
CYP3A4 substrate + 0.5729 57.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7812 78.12%
CYP3A4 inhibition + 0.9173 91.73%
CYP2C9 inhibition + 0.5571 55.71%
CYP2C19 inhibition + 0.8011 80.11%
CYP2D6 inhibition - 0.5634 56.34%
CYP1A2 inhibition + 0.9571 95.71%
CYP2C8 inhibition - 0.6190 61.90%
CYP inhibitory promiscuity + 0.9186 91.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5056 50.56%
Eye corrosion - 0.9832 98.32%
Eye irritation + 0.5235 52.35%
Skin irritation - 0.7758 77.58%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis + 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5572 55.72%
Micronuclear + 0.7374 73.74%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7997 79.97%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6440 64.40%
Acute Oral Toxicity (c) III 0.7621 76.21%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.7035 70.35%
Glucocorticoid receptor binding + 0.9124 91.24%
Aromatase binding + 0.7202 72.02%
PPAR gamma + 0.8661 86.61%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.5083 50.83%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.72% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.83% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 95.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.89% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 94.22% 96.67%
CHEMBL2581 P07339 Cathepsin D 92.37% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.77% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.76% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.53% 94.80%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.11% 85.30%
CHEMBL5747 Q92793 CREB-binding protein 90.98% 95.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.92% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.31% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.19% 93.10%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.80% 80.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.12% 96.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.14% 82.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.41% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.86% 92.62%
CHEMBL1907 P15144 Aminopeptidase N 86.81% 93.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.64% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.40% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.15% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.60% 90.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 84.55% 93.24%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.32% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.93% 94.42%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.83% 96.69%
CHEMBL2039 P27338 Monoamine oxidase B 83.26% 92.51%
CHEMBL2535 P11166 Glucose transporter 81.98% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.66% 90.71%
CHEMBL308 P06493 Cyclin-dependent kinase 1 80.73% 91.73%

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.
Laurelia novae-zelandiae
Magnolia kobus
Xylopia aethiopica

Cross-Links

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PubChem 73104
NPASS NPC108342
LOTUS LTS0174143
wikiData Q83053159