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Decussine

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 c0a42754-abb6-4b4a-9ffd-616d59bd5356
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene
SMILES (Canonical) CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
SMILES (Isomeric) C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
InChI InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1
InChI Key CSRPMFCRBOSISJ-CYBMUJFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H19N3
Molecular Weight 301.40 g/mol
Exact Mass 301.157897619 g/mol
Topological Polar Surface Area (TPSA) 21.10 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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75375-52-9
DTXSID70226336
17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline
1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-
(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene
(20R)-11,20-dimethyl-1,11,17-triazapentacyclo(10.8.1.02,7.08,21.014,19)henicosa-2,4,6,8(21),12,14(19),15,17-octaene
RefChem:131340
DTXCID70148827
(R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene
(R)-1,8-dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Decussine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 + 0.9102 91.02%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4661 46.61%
OATP2B1 inhibitior - 0.7077 70.77%
OATP1B1 inhibitior + 0.9275 92.75%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.6790 67.90%
P-glycoprotein inhibitior - 0.5562 55.62%
P-glycoprotein substrate + 0.6430 64.30%
CYP3A4 substrate + 0.6157 61.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3523 35.23%
CYP3A4 inhibition + 0.6031 60.31%
CYP2C9 inhibition - 0.7994 79.94%
CYP2C19 inhibition - 0.7593 75.93%
CYP2D6 inhibition + 0.6594 65.94%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6474 64.74%
CYP inhibitory promiscuity + 0.6426 64.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7258 72.58%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9981 99.81%
Skin irritation - 0.6326 63.26%
Skin corrosion - 0.8979 89.79%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7959 79.59%
Micronuclear + 0.5059 50.59%
Hepatotoxicity + 0.6823 68.23%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9412 94.12%
Acute Oral Toxicity (c) III 0.5673 56.73%
Estrogen receptor binding + 0.8715 87.15%
Androgen receptor binding + 0.6173 61.73%
Thyroid receptor binding + 0.6807 68.07%
Glucocorticoid receptor binding + 0.7066 70.66%
Aromatase binding + 0.7555 75.55%
PPAR gamma - 0.5226 52.26%
Honey bee toxicity - 0.8825 88.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8826 88.26%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.55% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 95.87% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 95.38% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 94.39% 96.42%
CHEMBL2581 P07339 Cathepsin D 91.61% 98.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.21% 93.65%
CHEMBL221 P23219 Cyclooxygenase-1 88.20% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.47% 96.47%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.35% 96.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.15% 100.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 86.75% 95.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.62% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.49% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 85.01% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.21% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.77% 98.75%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 83.67% 98.57%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.65% 91.38%
CHEMBL240 Q12809 HERG 83.44% 89.76%
CHEMBL3384 Q16512 Protein kinase N1 82.98% 80.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.86% 96.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.67% 93.10%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.58% 89.44%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.46% 92.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.29% 85.49%
CHEMBL4208 P20618 Proteasome component C5 82.23% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.17% 99.23%
CHEMBL3920 Q04759 Protein kinase C theta 80.59% 97.69%
CHEMBL2056 P21728 Dopamine D1 receptor 80.57% 91.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.40% 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.
Angelica decursiva
Strychnos decussata

Cross-Links

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PubChem 156336
NPASS NPC40070