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(1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-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 f73a90de-eadc-4624-975d-85ed6da20bc2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
SMILES (Canonical) CC1(C=CN2C(=CC3=C1NC4=CC=CC=C43)C(=O)N5C(C2=O)CC6(C5NC7=CC=CC=C76)O)C
SMILES (Isomeric) CC1(/C=C\N2/C(=C\C3=C1NC4=CC=CC=C43)/C(=O)N5[C@H](C2=O)C[C@]6([C@@H]5NC7=CC=CC=C76)O)C
InChI InChI=1S/C27H24N4O3/c1-26(2)11-12-30-20(13-16-15-7-3-5-9-18(15)28-22(16)26)24(33)31-21(23(30)32)14-27(34)17-8-4-6-10-19(17)29-25(27)31/h3-13,21,25,28-29,34H,14H2,1-2H3/b12-11-,20-13-/t21-,25+,27-/m0/s1
InChI Key CTRNZLRKISVIAG-IJCMGERNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H24N4O3
Molecular Weight 452.50 g/mol
Exact Mass 452.18484064 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-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 + 0.9846 98.46%
Caco-2 - 0.6865 68.65%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7054 70.54%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8714 87.14%
BSEP inhibitior + 0.9902 99.02%
P-glycoprotein inhibitior + 0.8028 80.28%
P-glycoprotein substrate + 0.6517 65.17%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.8103 81.03%
CYP2C9 inhibition - 0.5838 58.38%
CYP2C19 inhibition - 0.5813 58.13%
CYP2D6 inhibition - 0.8260 82.60%
CYP1A2 inhibition - 0.6767 67.67%
CYP2C8 inhibition + 0.4884 48.84%
CYP inhibitory promiscuity - 0.5321 53.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5148 51.48%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9624 96.24%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6494 64.94%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.8552 85.52%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6011 60.11%
Acute Oral Toxicity (c) III 0.5330 53.30%
Estrogen receptor binding + 0.7477 74.77%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7513 75.13%
Aromatase binding - 0.5210 52.10%
PPAR gamma + 0.8384 83.84%
Honey bee toxicity - 0.8500 85.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.3639 36.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.61% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 93.93% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.05% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.41% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.46% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 89.42% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.13% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.17% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.66% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.18% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.88% 96.39%
CHEMBL1951 P21397 Monoamine oxidase A 82.49% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.43% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.73% 85.49%
CHEMBL255 P29275 Adenosine A2b receptor 80.51% 98.59%
CHEMBL1902 P62942 FK506-binding protein 1A 80.32% 97.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.26% 93.40%

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.
There are no matching plants.

Cross-Links

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PubChem 100990557
LOTUS LTS0251911
wikiData Q104970010