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14,14,18-Trimethyl-7-(14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl)-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one

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 6c43f98d-9f65-4872-96e2-b06709c52bac
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 14,14,18-trimethyl-7-(14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl)-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one
SMILES (Canonical) CC1(C2CC3C4N1C5C6=C(C(=CC=C6)N7C8=CC=CC=C8C9C71CC6N9C(C7CC6C1(CC7=O)C)(C)C)NC5(C4)C3(CC2=O)C)C
SMILES (Isomeric) CC1(C2CC3C4N1C5C6=C(C(=CC=C6)N7C8=CC=CC=C8C9C71CC6N9C(C7CC6C1(CC7=O)C)(C)C)NC5(C4)C3(CC2=O)C)C
InChI InChI=1S/C40H46N4O2/c1-35(2)24-14-22-28-16-39(37(22,5)18-30(24)45)33(43(28)35)21-11-9-13-27(32(21)41-39)42-26-12-8-7-10-20(26)34-40(42)17-29-23-15-25(36(3,4)44(29)34)31(46)19-38(23,40)6/h7-13,22-25,28-29,33-34,41H,14-19H2,1-6H3
InChI Key BFWLISXVNRXBHL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46N4O2
Molecular Weight 614.80 g/mol
Exact Mass 614.36207672 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14,14,18-Trimethyl-7-(14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl)-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.7929 79.29%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5048 50.48%
OATP2B1 inhibitior + 0.5775 57.75%
OATP1B1 inhibitior + 0.8542 85.42%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5818 58.18%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8078 80.78%
P-glycoprotein substrate + 0.6455 64.55%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate + 0.4393 43.93%
CYP3A4 inhibition - 0.6076 60.76%
CYP2C9 inhibition - 0.7240 72.40%
CYP2C19 inhibition - 0.6003 60.03%
CYP2D6 inhibition - 0.6857 68.57%
CYP1A2 inhibition - 0.8382 83.82%
CYP2C8 inhibition - 0.6192 61.92%
CYP inhibitory promiscuity - 0.5880 58.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5646 56.46%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9276 92.76%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.8912 89.12%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8597 85.97%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8569 85.69%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6462 64.62%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.7830 78.30%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.7257 72.57%
Honey bee toxicity - 0.7578 75.78%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9772 97.72%

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 98.56% 96.09%
CHEMBL240 Q12809 HERG 97.46% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.69% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.91% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.94% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.12% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 87.84% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.12% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.68% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.60% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.49% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL228 P31645 Serotonin transporter 84.55% 95.51%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.38% 88.56%
CHEMBL222 P23975 Norepinephrine transporter 83.26% 96.06%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.12% 86.33%

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.
Aristotelia australasica

Cross-Links

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PubChem 13895391
LOTUS LTS0064185
wikiData Q104934962