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5,12,25-Trimethyl-9-(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6(11),7,9,19,21,23-hexaene-2,15-dione

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 750c75cc-0aa0-4f13-96e5-5e9576bf95b7
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 5,12,25-trimethyl-9-(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6(11),7,9,19,21,23-hexaene-2,15-dione
SMILES (Canonical) CC12CC3C(=O)N4C(CC5(C4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3C1NC7=CC=CC=C27
SMILES (Isomeric) CC12CC3C(=O)N4C(CC5(C4N(C6=C5C=C(C=C6)C(C)(C)C=C)C)C)C(=O)N3C1NC7=CC=CC=C27
InChI InChI=1S/C30H34N4O2/c1-7-28(2,3)17-12-13-21-19(14-17)30(5)16-23-24(35)33-22(25(36)34(23)27(30)32(21)6)15-29(4)18-10-8-9-11-20(18)31-26(29)33/h7-14,22-23,26-27,31H,1,15-16H2,2-6H3
InChI Key RZPNKKNLQFDQDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34N4O2
Molecular Weight 482.60 g/mol
Exact Mass 482.26817634 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,12,25-Trimethyl-9-(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6(11),7,9,19,21,23-hexaene-2,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9827 98.27%
Caco-2 - 0.6242 62.42%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5021 50.21%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7649 76.49%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate + 0.5207 52.07%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.6340 63.40%
CYP2C9 inhibition - 0.6212 62.12%
CYP2C19 inhibition - 0.5382 53.82%
CYP2D6 inhibition - 0.8180 81.80%
CYP1A2 inhibition + 0.5194 51.94%
CYP2C8 inhibition + 0.4772 47.72%
CYP inhibitory promiscuity - 0.6293 62.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5648 56.48%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9634 96.34%
Skin irritation - 0.7993 79.93%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7418 74.18%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8180 81.80%
Nephrotoxicity + 0.5325 53.25%
Acute Oral Toxicity (c) III 0.4806 48.06%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.7686 76.86%
Thyroid receptor binding + 0.6597 65.97%
Glucocorticoid receptor binding + 0.6603 66.03%
Aromatase binding + 0.5202 52.02%
PPAR gamma + 0.7005 70.05%
Honey bee toxicity - 0.8063 80.63%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9195 91.95%

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
CHEMBL240 Q12809 HERG 97.93% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.11% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.36% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.57% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.12% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.21% 82.69%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 90.38% 81.29%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.96% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.62% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 89.46% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.22% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.08% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 88.87% 97.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.32% 94.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.41% 96.39%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.24% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.24% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.15% 93.03%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.46% 81.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.57% 80.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.19% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.69% 100.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.86% 92.67%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.52% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.63% 90.93%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.20% 93.65%

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.
Viscum coloratum

Cross-Links

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PubChem 163043021
LOTUS LTS0026168
wikiData Q105115834