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Rodiasine

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 d81a68cd-0c93-4615-b373-8017f5059639
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
InChI InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1
InChI Key HIQZXOFBXJICTD-IHLOFXLRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O6
Molecular Weight 622.70 g/mol
Exact Mass 622.30428706 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.74
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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6391-64-6
CHEBI:8886
(1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
1S,1'R-Rodiasine
C09624
CHEMBL1170881
DTXSID20331803
Q7356764

2D Structure

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2D Structure of Rodiasine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8474 84.74%
Caco-2 + 0.6068 60.68%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9291 92.91%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.9359 93.59%
P-glycoprotein substrate + 0.5520 55.20%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8481 84.81%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.6573 65.73%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8614 86.14%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8773 87.73%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.7685 76.85%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.6649 66.49%
Glucocorticoid receptor binding + 0.8449 84.49%
Aromatase binding + 0.6046 60.46%
PPAR gamma + 0.5991 59.91%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7947 79.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 96.39% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 95.94% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.61% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.60% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.63% 89.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.14% 97.31%
CHEMBL2535 P11166 Glucose transporter 90.03% 98.75%
CHEMBL2581 P07339 Cathepsin D 89.83% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.90% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.48% 95.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.11% 89.00%
CHEMBL5747 Q92793 CREB-binding protein 87.43% 95.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.48% 80.78%
CHEMBL4208 P20618 Proteasome component C5 86.41% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.21% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.53% 91.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.94% 95.53%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.83% 96.38%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.72% 82.67%
CHEMBL1951 P21397 Monoamine oxidase A 84.52% 91.49%
CHEMBL261 P00915 Carbonic anhydrase I 83.78% 96.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.50% 90.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.17% 91.79%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.93% 96.86%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.77% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.70% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.36% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.05% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.51% 89.50%

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.
Pseudoxandra cuspidata

Cross-Links

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PubChem 442345
LOTUS LTS0260323
wikiData Q7356764