Notoamide H

Details

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Internal ID 5347f184-e334-4685-88c2-512a36f67e43
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (1R,7S,9S,11R,12S)-1',12-dihydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2N(C(=O)C34C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2N(C(=O)[C@@]34[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)O)C
InChI InChI=1S/C26H29N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)27-26)9-5-11-28(24)21(26)33/h6-8,10,16,18,30,34H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,18-,24-,25-,26+/m0/s1
InChI Key FPTDDDJWQMOTMV-LQKPOZSPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O6
Molecular Weight 479.50 g/mol
Exact Mass 479.20563565 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 6
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 Notoamide H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8680 86.80%
Caco-2 - 0.7756 77.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7105 71.05%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7857 78.57%
P-glycoprotein inhibitior - 0.4563 45.63%
P-glycoprotein substrate + 0.6265 62.65%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8019 80.19%
CYP3A4 inhibition - 0.8645 86.45%
CYP2C9 inhibition - 0.7069 70.69%
CYP2C19 inhibition - 0.6940 69.40%
CYP2D6 inhibition - 0.8607 86.07%
CYP1A2 inhibition - 0.8544 85.44%
CYP2C8 inhibition - 0.5855 58.55%
CYP inhibitory promiscuity - 0.8548 85.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5444 54.44%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9586 95.86%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7677 76.77%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5332 53.32%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8059 80.59%
Acute Oral Toxicity (c) III 0.6477 64.77%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.6288 62.88%
Aromatase binding + 0.7177 71.77%
PPAR gamma + 0.6637 66.37%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9844 98.44%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.19% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.54% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.83% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.38% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.41% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.13% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.17% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.08% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.70% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.50% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.02% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.39% 93.04%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.79% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.38% 88.56%

Cross-Links

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PubChem 25180895
NPASS NPC18928
LOTUS LTS0027338
wikiData Q77573767