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(-)-Roehybridine

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 3bbd6748-8dfd-404e-9051-b55387906c9e
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21?,25-,30+,31+/m0/s1
InChI Key ZEQJFLRBPFWVDX-LIDVWUJLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39N3O5
Molecular Weight 533.70 g/mol
Exact Mass 533.28897135 g/mol
Topological Polar Surface Area (TPSA) 88.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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NSC626578
CHEMBL1985228
NSC-626578
NCI60_008410

2D Structure

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2D Structure of (-)-Roehybridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8834 88.34%
Caco-2 - 0.7028 70.28%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6144 61.44%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8857 88.57%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9691 96.91%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate + 0.8016 80.16%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 0.5994 59.94%
CYP2D6 substrate + 0.6098 60.98%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8251 82.51%
CYP2D6 inhibition - 0.7527 75.27%
CYP1A2 inhibition - 0.9142 91.42%
CYP2C8 inhibition - 0.5614 56.14%
CYP inhibitory promiscuity - 0.9485 94.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6364 63.64%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9487 94.87%
Skin irritation - 0.7674 76.74%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7151 71.51%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8868 88.68%
Acute Oral Toxicity (c) III 0.4882 48.82%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.6705 67.05%
Thyroid receptor binding + 0.6537 65.37%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.7748 77.48%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.4297 42.97%

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 99.57% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 97.67% 91.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.54% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.17% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.76% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.67% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.48% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.89% 91.03%
CHEMBL217 P14416 Dopamine D2 receptor 92.82% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL2535 P11166 Glucose transporter 91.32% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.35% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 88.77% 92.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.55% 90.95%
CHEMBL3438 Q05513 Protein kinase C zeta 87.28% 88.48%
CHEMBL1951 P21397 Monoamine oxidase A 86.95% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.68% 92.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.66% 94.78%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.45% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.32% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.22% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.00% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL233 P35372 Mu opioid receptor 82.52% 97.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.68% 96.77%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.59% 96.00%
CHEMBL3820 P35557 Hexokinase type IV 81.06% 91.96%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 80.32% 91.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.13% 96.39%

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.
There are no matching plants.

Cross-Links

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PubChem 6711431
LOTUS LTS0113224
wikiData Q104396500