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Hyrtiosulawesine

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 838c7fb8-b146-4970-aa36-6235d76cf10f
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (5-hydroxy-1H-indol-3-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone
SMILES (Canonical) C1=CC2=C(C=C1O)C(=CN2)C(=O)C3=NC=CC4=C3NC5=C4C=C(C=C5)O
SMILES (Isomeric) C1=CC2=C(C=C1O)C(=CN2)C(=O)C3=NC=CC4=C3NC5=C4C=C(C=C5)O
InChI InChI=1S/C20H13N3O3/c24-10-1-3-16-14(8-10)15(9-22-16)20(26)19-18-12(5-6-21-19)13-7-11(25)2-4-17(13)23-18/h1-9,22-25H
InChI Key OATSYJQLKPRTBO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H13N3O3
Molecular Weight 343.30 g/mol
Exact Mass 343.09569129 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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CHEMBL465767
BDBM50250398
(5-hydroxy-1H-indol-3-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone
(6-hydroxy-9H-beta-carbolin-1-yl)(5-hydroxy-1H-indol-3-yl)methanone
(6-Hydroxy-9H-beta-carbolin-1-yl)-(5-hydroxy-1H-indol-3-yl)-methanone
methanone, (5-hydroxy-1H-indol-3-yl)(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-
InChI=1/C20H13N3O3/c24-10-1-3-16-14(8-10)15(9-22-16)20(26)19-18-12(5-6-21-19)13-7-11(25)2-4-17(13)23-18/h1-9,22-25

2D Structure

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2D Structure of Hyrtiosulawesine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6665 66.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8122 81.22%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.9166 91.66%
OATP1B3 inhibitior + 0.9503 95.03%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7043 70.43%
P-glycoprotein inhibitior - 0.7354 73.54%
P-glycoprotein substrate - 0.6415 64.15%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8415 84.15%
CYP3A4 inhibition - 0.6840 68.40%
CYP2C9 inhibition - 0.7727 77.27%
CYP2C19 inhibition - 0.7094 70.94%
CYP2D6 inhibition - 0.6057 60.57%
CYP1A2 inhibition + 0.8257 82.57%
CYP2C8 inhibition + 0.5962 59.62%
CYP inhibitory promiscuity - 0.6817 68.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9554 95.54%
Carcinogenicity (trinary) Non-required 0.6453 64.53%
Eye corrosion - 0.9948 99.48%
Eye irritation + 0.6684 66.84%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9837 98.37%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7882 78.82%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.9205 92.05%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7855 78.55%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.8774 87.74%
Androgen receptor binding + 0.8502 85.02%
Thyroid receptor binding + 0.7575 75.75%
Glucocorticoid receptor binding + 0.9142 91.42%
Aromatase binding + 0.8922 89.22%
PPAR gamma + 0.8866 88.66%
Honey bee toxicity - 0.8993 89.93%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.6837 68.37%

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
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 98.47% 93.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.65% 95.56%
CHEMBL2535 P11166 Glucose transporter 93.03% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 91.34% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.08% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.09% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.94% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.81% 91.71%
CHEMBL1781 P11387 DNA topoisomerase I 85.95% 97.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.41% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 85.04% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.47% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.25% 94.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.25% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.22% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.63% 99.23%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.42% 96.47%
CHEMBL1952 P04818 Thymidylate synthase 81.40% 93.53%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.07% 97.88%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.30% 81.14%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.27% 83.57%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.22% 82.86%

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 636664
LOTUS LTS0111250
wikiData Q105188808