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28-Deoxyzoanthenamine

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 b94c618e-6ab3-42de-be22-6cc1967a57b1
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name 4,8,12,15,22-pentamethylspiro[24-oxa-18-azahexacyclo[18.3.1.01,18.04,17.06,15.09,14]tetracosa-11,16-diene-5,4'-oxolane]-2',7,10-trione
SMILES (Canonical) CC1CC2CN3C4=CC5(C6CC(=CC(=O)C6C(C(=O)C5C7(C4(CCC3(C1)O2)C)CC(=O)OC7)C)C)C
SMILES (Isomeric) CC1CC2CN3C4=CC5(C6CC(=CC(=O)C6C(C(=O)C5C7(C4(CCC3(C1)O2)C)CC(=O)OC7)C)C)C
InChI InChI=1S/C30H39NO5/c1-16-9-20-24(21(32)10-16)18(3)25(34)26-27(20,4)12-22-28(5,29(26)13-23(33)35-15-29)6-7-30-11-17(2)8-19(36-30)14-31(22)30/h10,12,17-20,24,26H,6-9,11,13-15H2,1-5H3
InChI Key BFNUJRMWSIMCCC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H39NO5
Molecular Weight 493.60 g/mol
Exact Mass 493.28282334 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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28-Deoxyzoanthenamine
22-epi-28-Deoxyzoanthenamine
DTXSID80923324
120409-36-1
2,5,7a,11,16a-Pentamethyl-1,4a,5,7a,8,9,11,12,13,14,16a,16b-dodecahydro-4H,10H-spiro[9a,13-epoxyazepino[1,2-a]naphtho[2,1-g]quinoline-7,3'-oxolane]-4,5',6(6aH)-trione

2D Structure

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2D Structure of 28-Deoxyzoanthenamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9472 94.72%
Caco-2 - 0.5296 52.96%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6334 63.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate + 0.6804 68.04%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.7931 79.31%
CYP2C9 inhibition - 0.9000 90.00%
CYP2C19 inhibition - 0.8340 83.40%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.7244 72.44%
CYP2C8 inhibition + 0.4672 46.72%
CYP inhibitory promiscuity - 0.8357 83.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4139 41.39%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9021 90.21%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6810 68.10%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5941 59.41%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8025 80.25%
Acute Oral Toxicity (c) III 0.6688 66.88%
Estrogen receptor binding + 0.7457 74.57%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5644 56.44%
Glucocorticoid receptor binding + 0.7972 79.72%
Aromatase binding + 0.7439 74.39%
PPAR gamma + 0.6140 61.40%
Honey bee toxicity - 0.6307 63.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9437 94.37%

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
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 97.39% 86.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.23% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.26% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.57% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.03% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.20% 94.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.58% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.87% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.47% 94.80%
CHEMBL1871 P10275 Androgen Receptor 86.45% 96.43%
CHEMBL220 P22303 Acetylcholinesterase 84.71% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.95% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.64% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.22% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.99% 82.69%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.85% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.62% 91.11%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.40% 95.48%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.30% 89.05%

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 179955
LOTUS LTS0038382
wikiData Q82897329