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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]ethanol

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 03523114-dd97-4980-8dcf-bd3d8d8c0333
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 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]ethanol
SMILES (Canonical) CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCO)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)CCO)C(C1)(C)C
InChI InChI=1S/C31H37N3O/c1-19-17-23-26(29(2,3)18-19)27(28-21(13-16-35)20-9-5-7-11-24(20)32-28)30-14-15-34(4)31(23,30)33-25-12-8-6-10-22(25)30/h5-12,17,23,26-27,32-33,35H,13-16,18H2,1-4H3/t23-,26-,27-,30+,31+/m0/s1
InChI Key DQUWKOZIVLIXFY-BKCNHHOMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H37N3O
Molecular Weight 467.60 g/mol
Exact Mass 467.293662812 g/mol
Topological Polar Surface Area (TPSA) 51.30 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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]ethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 - 0.6354 63.54%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3893 38.93%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.7954 79.54%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6029 60.29%
BSEP inhibitior + 0.9684 96.84%
P-glycoprotein inhibitior + 0.8920 89.20%
P-glycoprotein substrate + 0.7478 74.78%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.7483 74.83%
CYP3A4 inhibition - 0.6142 61.42%
CYP2C9 inhibition - 0.7572 75.72%
CYP2C19 inhibition - 0.6877 68.77%
CYP2D6 inhibition - 0.7237 72.37%
CYP1A2 inhibition + 0.5100 51.00%
CYP2C8 inhibition + 0.6014 60.14%
CYP inhibitory promiscuity + 0.5335 53.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5986 59.86%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9736 97.36%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.8912 89.12%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9748 97.48%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6664 66.64%
skin sensitisation - 0.8221 82.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7147 71.47%
Acute Oral Toxicity (c) III 0.5858 58.58%
Estrogen receptor binding + 0.6974 69.74%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.7067 70.67%
Glucocorticoid receptor binding + 0.7023 70.23%
Aromatase binding + 0.7273 72.73%
PPAR gamma + 0.7212 72.12%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8070 80.70%

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 98.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.37% 94.75%
CHEMBL233 P35372 Mu opioid receptor 95.44% 97.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.30% 94.62%
CHEMBL1914 P06276 Butyrylcholinesterase 95.17% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 92.45% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.89% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.76% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.99% 91.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.92% 96.25%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.87% 85.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.76% 93.99%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.83% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.89% 94.45%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.33% 85.83%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.17% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.26% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.49% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.91% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.54% 90.00%
CHEMBL5028 O14672 ADAM10 82.82% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 82.63% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.83% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.98% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 80.87% 98.59%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.29% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.07% 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 14892661
LOTUS LTS0199249
wikiData Q104987169