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Borreverine

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 9c4d2330-2c17-420d-bbe0-c44bb67b481f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
SMILES (Canonical) CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C
SMILES (Isomeric) CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C
InChI InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1
InChI Key PHMBUGRSZKDHNS-QGEDZZHQSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40N4
Molecular Weight 480.70 g/mol
Exact Mass 480.32529729 g/mol
Topological Polar Surface Area (TPSA) 43.10 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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51109-65-0
AC1L9C4E
C09082
CHEBI:3156
CHEMBL4163038
DTXSID60965388
Q27105960
N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
N-Methyl-2-{2-[1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amine

2D Structure

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2D Structure of Borreverine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.6405 64.05%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.5654 56.54%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5971 59.71%
BSEP inhibitior + 0.9788 97.88%
P-glycoprotein inhibitior + 0.9406 94.06%
P-glycoprotein substrate + 0.8194 81.94%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate + 0.3868 38.68%
CYP3A4 inhibition + 0.5144 51.44%
CYP2C9 inhibition - 0.7462 74.62%
CYP2C19 inhibition - 0.6488 64.88%
CYP2D6 inhibition - 0.6832 68.32%
CYP1A2 inhibition + 0.5538 55.38%
CYP2C8 inhibition + 0.6353 63.53%
CYP inhibitory promiscuity + 0.7081 70.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6270 62.70%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9797 97.97%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.8916 89.16%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9762 97.62%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8189 81.89%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7222 72.22%
Acute Oral Toxicity (c) III 0.5520 55.20%
Estrogen receptor binding + 0.7436 74.36%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.7472 74.72%
Glucocorticoid receptor binding + 0.6892 68.92%
Aromatase binding + 0.7198 71.98%
PPAR gamma + 0.7359 73.59%
Honey bee toxicity - 0.7118 71.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9501 95.01%

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
CHEMBL1914 P06276 Butyrylcholinesterase 99.19% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 96.95% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 96.69% 94.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.40% 95.17%
CHEMBL222 P23975 Norepinephrine transporter 95.37% 96.06%
CHEMBL233 P35372 Mu opioid receptor 95.27% 97.93%
CHEMBL255 P29275 Adenosine A2b receptor 94.14% 98.59%
CHEMBL3524 P56524 Histone deacetylase 4 93.28% 92.97%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.89% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.62% 94.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.46% 85.49%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.34% 96.25%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 87.79% 97.15%
CHEMBL228 P31645 Serotonin transporter 87.71% 95.51%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.68% 93.99%
CHEMBL5028 O14672 ADAM10 86.43% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.33% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 85.25% 92.98%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.99% 96.39%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 84.60% 85.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.49% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.44% 93.03%
CHEMBL240 Q12809 HERG 82.32% 89.76%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.27% 82.69%
CHEMBL230 P35354 Cyclooxygenase-2 81.59% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.35% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%

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.
Spermacoce verticillata

Cross-Links

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PubChem 442020
LOTUS LTS0035303
wikiData Q27105960