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CID 14655888

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 49975c38-5a6f-4426-879c-19e4c717d6da
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)OC)OC
InChI InChI=1S/C32H41N3O5/c1-35-12-8-18-13-25(38-4)29(40-6)28-27(18)22(35)16-31(28)9-10-32(26(17-31)39-5)30-19(7-11-33-32)20-14-23(36-2)24(37-3)15-21(20)34-30/h13-15,22,26,33-34H,7-12,16-17H2,1-6H3
InChI Key ZMXOTQPMBUEKBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41N3O5
Molecular Weight 547.70 g/mol
Exact Mass 547.30462142 g/mol
Topological Polar Surface Area (TPSA) 77.20 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 14655888

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9268 92.68%
Caco-2 - 0.6582 65.82%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.7044 70.44%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9013 90.13%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.8208 82.08%
P-glycoprotein substrate + 0.7542 75.42%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 0.5873 58.73%
CYP2D6 substrate + 0.6485 64.85%
CYP3A4 inhibition - 0.9048 90.48%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.7669 76.69%
CYP1A2 inhibition - 0.8632 86.32%
CYP2C8 inhibition - 0.5779 57.79%
CYP inhibitory promiscuity - 0.9260 92.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7836 78.36%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7197 71.97%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8123 81.23%
Acute Oral Toxicity (c) III 0.4702 47.02%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.6955 69.55%
Thyroid receptor binding + 0.6622 66.22%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.7150 71.50%
PPAR gamma + 0.7673 76.73%
Honey bee toxicity - 0.7279 72.79%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.6446 64.46%

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 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.27% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 96.05% 92.98%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.67% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.58% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.54% 91.79%
CHEMBL2535 P11166 Glucose transporter 92.98% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.73% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 91.60% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 91.49% 95.62%
CHEMBL5747 Q92793 CREB-binding protein 91.34% 95.12%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 91.06% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.91% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.96% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.90% 91.03%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.44% 90.95%
CHEMBL3438 Q05513 Protein kinase C zeta 88.12% 88.48%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.64% 93.99%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 86.42% 100.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.98% 96.86%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.55% 94.78%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.25% 91.11%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.64% 92.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.09% 96.39%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.67% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.29% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.27% 95.56%
CHEMBL3820 P35557 Hexokinase type IV 82.20% 91.96%
CHEMBL1902 P62942 FK506-binding protein 1A 81.28% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.42% 99.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.22% 97.25%

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 14655888
LOTUS LTS0149978
wikiData Q105379802