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Ancistrolikokine A

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 63405ca4-f8cc-4f7e-aeb2-1e91e655cfa0
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name (1R,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
SMILES (Canonical) CC1CC2=C(C(N1C)C)C(=CC(=C2C3=C4C=C(C=C(C4=C(C=C3)O)OC)C)OC)O
SMILES (Isomeric) C[C@@H]1CC2=C([C@H](N1C)C)C(=CC(=C2C3=C4C=C(C=C(C4=C(C=C3)O)OC)C)OC)O
InChI InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)21(10-13)29-5)24-18-11-14(2)26(4)15(3)23(18)20(28)12-22(24)30-6/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1
InChI Key ANPZWXGVVSLGLN-HUUCEWRRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H29NO4
Molecular Weight 407.50 g/mol
Exact Mass 407.20965841 g/mol
Topological Polar Surface Area (TPSA) 62.20 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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297749-36-1
(1R,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CHEMBL488404
8-Isoquinolinol, 1,2,3,4-tetrahydro-5-(4-hydroxy-5-methoxy-7-methyl-1-naphthalenyl)-6-methoxy-1,2,3-trimethyl-, (1R,3R,5S)-

2D Structure

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2D Structure of Ancistrolikokine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9075 90.75%
Caco-2 + 0.7781 77.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5158 51.58%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8111 81.11%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate + 0.5089 50.89%
CYP3A4 substrate + 0.6216 62.16%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate + 0.8078 80.78%
CYP3A4 inhibition - 0.6881 68.81%
CYP2C9 inhibition - 0.7770 77.70%
CYP2C19 inhibition - 0.6447 64.47%
CYP2D6 inhibition + 0.5827 58.27%
CYP1A2 inhibition + 0.5224 52.24%
CYP2C8 inhibition + 0.4551 45.51%
CYP inhibitory promiscuity - 0.5982 59.82%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5246 52.46%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.7686 76.86%
Skin irritation - 0.8119 81.19%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.6563 65.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7932 79.32%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5186 51.86%
skin sensitisation - 0.9170 91.70%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8593 85.93%
Acute Oral Toxicity (c) III 0.6139 61.39%
Estrogen receptor binding + 0.6935 69.35%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding + 0.7400 74.00%
Glucocorticoid receptor binding + 0.7035 70.35%
Aromatase binding + 0.5482 54.82%
PPAR gamma + 0.6177 61.77%
Honey bee toxicity - 0.8364 83.64%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8947 89.47%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.59% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.06% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 95.02% 97.31%
CHEMBL2535 P11166 Glucose transporter 93.72% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.94% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.92% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.84% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.71% 93.40%
CHEMBL4208 P20618 Proteasome component C5 89.66% 90.00%
CHEMBL3438 Q05513 Protein kinase C zeta 89.33% 88.48%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.02% 91.79%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.52% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 88.03% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 85.36% 91.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.19% 92.94%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.57% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.06% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.52% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.81% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.78% 96.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.22% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.09% 90.71%

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.
Ancistrocladus likoko

Cross-Links

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PubChem 10476499
LOTUS LTS0013974
wikiData Q104915348