Baluchistine

Details

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Internal ID 7e75e63f-e1c2-4b5f-ab2d-d6818e2eca23
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,20-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-19-32(41-3)33-20-26(23)27(37)16-22-7-10-29(39)31(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)18-30(40)35(42-4)36(34)44-33/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
InChI Key GGGLDIBSBGBODX-IZLXSDGUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Baluchistine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6018 60.18%
Caco-2 + 0.5581 55.81%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.9477 94.77%
P-glycoprotein substrate + 0.5562 55.62%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.5796 57.96%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9409 94.09%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8633 86.33%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8169 81.69%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.7314 73.14%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.5621 56.21%
PPAR gamma + 0.6110 61.10%
Honey bee toxicity - 0.7511 75.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8281 82.81%

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 99.48% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 95.89% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.96% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.00% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.91% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.57% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.18% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.21% 82.38%
CHEMBL2581 P07339 Cathepsin D 88.02% 98.95%
CHEMBL2535 P11166 Glucose transporter 87.03% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.53% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.06% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.71% 92.94%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.10% 80.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL261 P00915 Carbonic anhydrase I 82.83% 96.76%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.81% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.28% 90.71%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.26% 82.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.53% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.31% 99.17%

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.
Berberis aquifolium
Piptocarpha poeppigiana

Cross-Links

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PubChem 102247461
LOTUS LTS0131942
wikiData Q105269493