Ancistrocladisine

Details

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Internal ID 1025115f-c435-41c8-b583-a9de81780463
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name (3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC
SMILES (Isomeric) C[C@@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC
InChI InChI=1S/C26H29NO4/c1-14-11-20(29-5)24-18(9-8-10-19(24)28-4)22(14)25-21(30-6)13-17-12-15(2)27-16(3)23(17)26(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m1/s1
InChI Key RYNWWOJXABDOHD-OAHLLOKOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H29NO4
Molecular Weight 419.50 g/mol
Exact Mass 419.20965841 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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NSC656306
NSC-656306

2D Structure

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2D Structure of Ancistrocladisine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.7520 75.20%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6604 66.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9312 93.12%
OATP1B3 inhibitior + 0.9662 96.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7861 78.61%
BSEP inhibitior + 0.9301 93.01%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.5130 51.30%
CYP3A4 substrate + 0.6430 64.30%
CYP2C9 substrate - 0.6045 60.45%
CYP2D6 substrate - 0.7336 73.36%
CYP3A4 inhibition + 0.7492 74.92%
CYP2C9 inhibition - 0.5433 54.33%
CYP2C19 inhibition + 0.5716 57.16%
CYP2D6 inhibition - 0.6352 63.52%
CYP1A2 inhibition + 0.5262 52.62%
CYP2C8 inhibition + 0.6796 67.96%
CYP inhibitory promiscuity + 0.6898 68.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8610 86.10%
Carcinogenicity (trinary) Non-required 0.5541 55.41%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.7459 74.59%
Skin irritation - 0.8287 82.87%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis + 0.6393 63.93%
Human Ether-a-go-go-Related Gene inhibition + 0.8261 82.61%
Micronuclear + 0.5359 53.59%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7998 79.98%
Acute Oral Toxicity (c) III 0.5491 54.91%
Estrogen receptor binding + 0.8796 87.96%
Androgen receptor binding + 0.5428 54.28%
Thyroid receptor binding + 0.8575 85.75%
Glucocorticoid receptor binding + 0.8812 88.12%
Aromatase binding + 0.6629 66.29%
PPAR gamma + 0.7175 71.75%
Honey bee toxicity - 0.8797 87.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.7895 78.95%

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
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 95.71% 94.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.32% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 95.00% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.58% 95.56%
CHEMBL2535 P11166 Glucose transporter 94.31% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 92.53% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.22% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.75% 94.00%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 88.32% 94.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.63% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.13% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.89% 99.18%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.85% 94.80%
CHEMBL261 P00915 Carbonic anhydrase I 85.76% 96.76%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.67% 96.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.37% 89.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.87% 97.31%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.99% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.73% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.21% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.72% 96.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.03% 100.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.73% 91.00%

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 heyneanus

Cross-Links

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PubChem 375958
LOTUS LTS0129124
wikiData Q105247719