Qywqqlpgazoyal-wiyylymnsa-

Details

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Internal ID 788c6671-dcde-4089-bd7e-e0ebd8d995d3
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 2-[(2R,5R)-5-methyl-5-[(2-methylpyrido[3,4-b]indol-1-yl)methyl]oxolan-2-yl]propan-2-ol
SMILES (Canonical) CC1(CCC(O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C
SMILES (Isomeric) C[C@@]1(CC[C@@H](O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C
InChI InChI=1S/C21H26N2O2/c1-20(2,24)18-9-11-21(3,25-18)13-17-19-15(10-12-23(17)4)14-7-5-6-8-16(14)22-19/h5-8,10,12,18,24H,9,11,13H2,1-4H3/t18-,21-/m1/s1
InChI Key QYWQQLPGAZOYAL-WIYYLYMNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26N2O2
Molecular Weight 338.40 g/mol
Exact Mass 338.199428076 g/mol
Topological Polar Surface Area (TPSA) 47.30 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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InChI=1/C21H26N2O2/c1-20(2,24)18-9-11-21(3,25-18)13-17-19-15(10-12-23(17)4)14-7-5-6-8-16(14)22-19/h5-8,10,12,18,24H,9,11,13H2,1-4H3/t18-,21-/m1/s1

2D Structure

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2D Structure of Qywqqlpgazoyal-wiyylymnsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9635 96.35%
Caco-2 - 0.5415 54.15%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5414 54.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9001 90.01%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8758 87.58%
P-glycoprotein inhibitior - 0.6577 65.77%
P-glycoprotein substrate - 0.6507 65.07%
CYP3A4 substrate + 0.6624 66.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8215 82.15%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.8345 83.45%
CYP2C19 inhibition - 0.7593 75.93%
CYP2D6 inhibition - 0.7034 70.34%
CYP1A2 inhibition - 0.7877 78.77%
CYP2C8 inhibition + 0.7359 73.59%
CYP inhibitory promiscuity - 0.6869 68.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6610 66.10%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9634 96.34%
Skin irritation - 0.7928 79.28%
Skin corrosion - 0.9051 90.51%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8880 88.80%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6576 65.76%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7014 70.14%
Acute Oral Toxicity (c) III 0.6355 63.55%
Estrogen receptor binding + 0.9364 93.64%
Androgen receptor binding + 0.7538 75.38%
Thyroid receptor binding + 0.8257 82.57%
Glucocorticoid receptor binding + 0.7510 75.10%
Aromatase binding + 0.8464 84.64%
PPAR gamma + 0.7363 73.63%
Honey bee toxicity - 0.9078 90.78%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.6749 67.49%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.39% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.38% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.67% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.21% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.99% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.89% 94.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.47% 96.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.32% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.49% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.70% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.12% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 82.63% 89.63%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.85% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.41% 97.25%
CHEMBL5028 O14672 ADAM10 80.96% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.56% 96.39%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%
CHEMBL3706 P78536 ADAM17 80.26% 90.71%

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.
Exallage chrysotricha

Cross-Links

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PubChem 10404878
LOTUS LTS0009434
wikiData Q104251474