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Aflavazole

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 676df44a-6197-416f-a917-b85c38740f24
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name (2S,3R,5R,6S,7R,10S,11S)-3,6,7,15-tetramethyl-18-azahexacyclo[12.11.0.02,11.06,11.017,25.019,24]pentacosa-1(14),15,17(25),19,21,23-hexaene-5,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H35NO2/c1-15-13-21-24(19-7-5-6-8-20(19)29-21)25-18(15)11-12-28-22(30)10-9-17(3)27(28,4)23(31)14-16(2)26(25)28/h5-8,13,16-17,22-23,26,29-31H,9-12,14H2,1-4H3/t16-,17-,22+,23-,26+,27-,28+/m1/s1
InChI Key CXQOHHTZVIKVEM-KOOUEZQKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35NO2
Molecular Weight 417.60 g/mol
Exact Mass 417.266779359 g/mol
Topological Polar Surface Area (TPSA) 56.30 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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133401-09-9
(+)-Aflavazole
(2S,3R,5R,6S,7R,10S,11S)-3,6,7,15-tetramethyl-18-azahexacyclo[12.11.0.02,11.06,11.017,25.019,24]pentacosa-1(14),15,17(25),19,21,23-hexaene-5,10-diol
Benzo(4a,5)naphtho(2,1-c)carbazole-4,16-diol, 1,2,3,4,5,6,9,13d,14,15,16,16a-dodecahydro-1,7,14,16a-tetramethyl-, (1alpha,4alpha,4aS*,13dbeta,14alpha,16beta,16aalpha)-(+)-
Benzo(4a,5)naphtho(2,1-c)carbazole-4,16-diol, 1,2,3,4,5,6,9,13d,14,15,16,16a-dodecahydro-1,7,16a-tetramethyl-, (1R,4S,4aS,13dS,14R,16R,16aS)-rel-(+)-
DTXSID40928097
AKOS040762791
2043963-70-6
1,7,14,16a-Tetramethyl-1,2,3,4,5,6,9,13d,14,15,16,16a-dodecahydrobenzo[4a,5]naphtho[2,1-c]carbazole-4,16-diol

2D Structure

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2D Structure of Aflavazole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5553 55.53%
Blood Brain Barrier + 0.5129 51.29%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4992 49.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior - 0.5094 50.94%
P-glycoprotein substrate + 0.5486 54.86%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.7724 77.24%
CYP2D6 substrate + 0.3649 36.49%
CYP3A4 inhibition + 0.5096 50.96%
CYP2C9 inhibition - 0.8236 82.36%
CYP2C19 inhibition - 0.5389 53.89%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition + 0.8066 80.66%
CYP2C8 inhibition + 0.7634 76.34%
CYP inhibitory promiscuity - 0.5239 52.39%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4890 48.90%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9430 94.30%
Skin irritation - 0.7329 73.29%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8814 88.14%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7459 74.59%
skin sensitisation - 0.8447 84.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9054 90.54%
Acute Oral Toxicity (c) III 0.6526 65.26%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding + 0.7075 70.75%
Glucocorticoid receptor binding + 0.7917 79.17%
Aromatase binding + 0.7728 77.28%
PPAR gamma + 0.5705 57.05%
Honey bee toxicity - 0.8872 88.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9270 92.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.79% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.79% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.52% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.39% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.79% 91.79%
CHEMBL4302 P08183 P-glycoprotein 1 93.47% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.90% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.67% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.98% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.44% 88.56%
CHEMBL240 Q12809 HERG 88.82% 89.76%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.63% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.45% 92.94%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.28% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.77% 92.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.74% 85.49%
CHEMBL3524 P56524 Histone deacetylase 4 84.59% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.32% 86.33%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL1936 P10721 Stem cell growth factor receptor 82.40% 84.17%
CHEMBL206 P03372 Estrogen receptor alpha 81.62% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.05% 99.23%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.81% 95.70%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.69% 90.24%
CHEMBL2535 P11166 Glucose transporter 80.58% 98.75%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.48% 93.81%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.18% 89.44%

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 3086633
LOTUS LTS0254191
wikiData Q82902825