Dihydrocondylocarpine

Details

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Internal ID dceb0a36-5968-4c03-be9d-197dd90b1806
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES (Canonical) CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
SMILES (Isomeric) CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
InChI InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
InChI Key RLAKWLFUMAABBE-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O2
Molecular Weight 324.40 g/mol
Exact Mass 324.183778013 g/mol
Topological Polar Surface Area (TPSA) 41.60 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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Tubotaiwine
6711-69-9
Tubotaiwin
(+)-Tubotaiwine
(+)-Dihydrocondylocarpine
methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
(+)-19,20-Dihydrocondylocarpine
ACon1_001358
DTXSID60986139
NSC306222
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dihydrocondylocarpine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9721 97.21%
Caco-2 + 0.9011 90.11%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7752 77.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9061 90.61%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6393 63.93%
P-glycoprotein inhibitior - 0.7437 74.37%
P-glycoprotein substrate + 0.5739 57.39%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8233 82.33%
CYP3A4 inhibition - 0.6939 69.39%
CYP2C9 inhibition - 0.6563 65.63%
CYP2C19 inhibition - 0.8087 80.87%
CYP2D6 inhibition + 0.6920 69.20%
CYP1A2 inhibition - 0.6645 66.45%
CYP2C8 inhibition + 0.5775 57.75%
CYP inhibitory promiscuity + 0.5483 54.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6508 65.08%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9988 99.88%
Skin irritation - 0.7738 77.38%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8065 80.65%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8193 81.93%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7167 71.67%
Acute Oral Toxicity (c) III 0.5324 53.24%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.6810 68.10%
Thyroid receptor binding + 0.5356 53.56%
Glucocorticoid receptor binding + 0.6120 61.20%
Aromatase binding - 0.5976 59.76%
PPAR gamma - 0.5196 51.96%
Honey bee toxicity - 0.9309 93.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9700 97.00%

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 99.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.61% 91.11%
CHEMBL4208 P20618 Proteasome component C5 92.84% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.10% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.45% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.47% 93.03%
CHEMBL5028 O14672 ADAM10 86.04% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.34% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.62% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.24% 86.33%

Cross-Links

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PubChem 100004
LOTUS LTS0020605
wikiData Q105239730