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3-Methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-8b-[3-methyl-8b-[3-methyl-8b-[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

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 6c17d3d8-ff08-4333-a38c-b0d183101f0d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-8b-[3-methyl-8b-[3-methyl-8b-[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H74N12/c1-73-33-27-61(39-15-7-9-25-49(39)67-55(61)73)41-17-11-18-42-51(41)69-57-63(42,29-35-75(57)3)43-19-12-20-44-52(43)70-58-64(44,30-36-76(58)4)46-22-14-24-48-54(46)72-60-66(48,32-38-78(60)6)65-31-37-77(5)59(65)71-53-45(21-13-23-47(53)65)62-28-34-74(2)56(62)68-50-26-10-8-16-40(50)62/h7-26,55-60,67-72H,27-38H2,1-6H3
InChI Key BXKLGDDYHDKOIO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C66H74N12
Molecular Weight 1035.40 g/mol
Exact Mass 1034.61594041 g/mol
Topological Polar Surface Area (TPSA) 91.60 Ų
XlogP 11.20
Atomic LogP (AlogP) 8.53
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-8b-[3-methyl-8b-[3-methyl-8b-[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.8494 84.94%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4406 44.06%
OATP2B1 inhibitior - 0.5808 58.08%
OATP1B1 inhibitior + 0.9336 93.36%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.7603 76.03%
P-glycoprotein substrate + 0.6582 65.82%
CYP3A4 substrate + 0.6097 60.97%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.3953 39.53%
CYP3A4 inhibition - 0.9067 90.67%
CYP2C9 inhibition - 0.8616 86.16%
CYP2C19 inhibition - 0.7678 76.78%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition - 0.7259 72.59%
CYP2C8 inhibition - 0.9006 90.06%
CYP inhibitory promiscuity - 0.7380 73.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6584 65.84%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.8793 87.93%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7846 78.46%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5520 55.20%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4613 46.13%
Acute Oral Toxicity (c) III 0.4907 49.07%
Estrogen receptor binding + 0.7382 73.82%
Androgen receptor binding + 0.7826 78.26%
Thyroid receptor binding + 0.6957 69.57%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.9389 93.89%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9756 97.56%

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 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL238 Q01959 Dopamine transporter 92.75% 95.88%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.24% 94.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.16% 96.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.82% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.79% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.77% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.67% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.57% 93.40%
CHEMBL3524 P56524 Histone deacetylase 4 83.94% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 83.56% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL5028 O14672 ADAM10 83.08% 97.50%
CHEMBL233 P35372 Mu opioid receptor 82.93% 97.93%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.35% 100.00%

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.
Psychotria milnei

Cross-Links

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PubChem 101688201
LOTUS LTS0017445
wikiData Q104948045