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Zoanthenamine

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 1bd32983-a505-4d3f-bd2a-7c1174040e8d
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (6S,8S,13S,14R,15S,16R,17R,18R,23R)-16-hydroxy-8,13,17,21-tetramethylspiro[25,26-dioxa-4-azaheptacyclo[14.7.2.16,10.01,15.03,13.04,10.018,23]hexacosa-2,20-diene-14,4'-oxolane]-2',19-dione
SMILES (Canonical) CC1CC2CN3C4=CC56COC(C5C7(C4(CCC3(C1)O2)C)CC(=O)OC7)(C(C8C6CC(=CC8=O)C)C)O
SMILES (Isomeric) C[C@H]1C[C@H]2CN3C4=CC56CO[C@@]([C@@H]5[C@@]7([C@@]4(CCC3(C1)O2)C)CC(=O)OC7)([C@@H]([C@H]8[C@H]6CC(=CC8=O)C)C)O
InChI InChI=1S/C30H39NO6/c1-16-8-20-24(21(32)9-16)18(3)30(34)25-27(20,14-36-30)11-22-26(4,28(25)12-23(33)35-15-28)5-6-29-10-17(2)7-19(37-29)13-31(22)29/h9,11,17-20,24-25,34H,5-8,10,12-15H2,1-4H3/t17-,18+,19-,20+,24-,25-,26+,27?,28+,29?,30+/m0/s1
InChI Key ACDRDEOVULSAPQ-NUMHYOOVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H39NO6
Molecular Weight 509.60 g/mol
Exact Mass 509.27773796 g/mol
Topological Polar Surface Area (TPSA) 85.30 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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97877-69-5
DTXSID00913565
6-Hydroxy-2,5,7a,11-tetramethyl-1,4a,5,6,6a,8,9,11,12,13,14,16b-dodecahydro-4H,7aH,10H-spiro[9a,13-epoxy-6,16a-(epoxymethano)azepino[1,2-a]naphtho[2,1-g]quinoline-7,3'-oxolane]-4,5'-dione

2D Structure

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2D Structure of Zoanthenamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9147 91.47%
Caco-2 - 0.6281 62.81%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7174 71.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8604 86.04%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6852 68.52%
BSEP inhibitior + 0.9788 97.88%
P-glycoprotein inhibitior + 0.6029 60.29%
P-glycoprotein substrate + 0.7076 70.76%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.8491 84.91%
CYP2C9 inhibition - 0.8932 89.32%
CYP2C19 inhibition - 0.8614 86.14%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.8554 85.54%
CYP2C8 inhibition + 0.5742 57.42%
CYP inhibitory promiscuity - 0.8923 89.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4277 42.77%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.7403 74.03%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6936 69.36%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6119 61.19%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.8330 83.30%
Acute Oral Toxicity (c) III 0.6141 61.41%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding - 0.5253 52.53%
Glucocorticoid receptor binding + 0.7818 78.18%
Aromatase binding + 0.8043 80.43%
PPAR gamma + 0.6098 60.98%
Honey bee toxicity - 0.6799 67.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9420 94.20%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 94.86% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.35% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.80% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.60% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.98% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.26% 96.95%
CHEMBL2581 P07339 Cathepsin D 91.25% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.01% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.97% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.16% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.01% 89.05%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.18% 94.78%
CHEMBL1871 P10275 Androgen Receptor 84.89% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.44% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.65% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.38% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.32% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 80.62% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.28% 92.29%

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 178996
LOTUS LTS0004010
wikiData Q82884200