Notoamide P

Details

• Internal ID: 8d955cdf-f878-4cdb-8ae9-4e9a2cfb399e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1R,13S,16S,22S)-4-bromo-1,22-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2,4,8,10-tetraene-15,21-dione
• SMILES (Canonical): CC1(C=CC2=C3C(=CC(=C2O1)Br)C4(CC5(C(=O)N6CCCC6C(=O)N5C4(N3)C(C)(C)C=C)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C3C(=CC(=C2O1)Br)[C@@]4(C[C@@]5(C(=O)N6CCC[C@H]6C(=O)N5[C@@]4(N3)C(C)(C)C=C)O)O)C
• InChI: InChI=1S/C26H30BrN3O5/c1-6-22(2,3)26-24(33,13-25(34)21(32)29-11-7-8-17(29)20(31)30(25)26)15-12-16(27)19-14(18(15)28-26)9-10-23(4,5)35-19/h6,9-10,12,17,28,33-34H,1,7-8,11,13H2,2-5H3/t17-,24+,25-,26-/m0/s1
• InChI Key: CMOVPBJSCURJDN-RRGUOAIQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀BrN₃O₅
• Molecular Weight: 544.40 g/mol
• Exact Mass: 543.13688 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9411	94.11%
Caco-2	-	0.6843	68.43%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5538	55.38%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.8278	82.78%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9295	92.95%
P-glycoprotein inhibitior	-	0.4569	45.69%
P-glycoprotein substrate	+	0.6161	61.61%
CYP3A4 substrate	+	0.6881	68.81%
CYP2C9 substrate	-	0.5984	59.84%
CYP2D6 substrate	-	0.8326	83.26%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.6846	68.46%
CYP2C19 inhibition	-	0.6384	63.84%
CYP2D6 inhibition	-	0.8347	83.47%
CYP1A2 inhibition	-	0.8046	80.46%
CYP2C8 inhibition	+	0.5703	57.03%
CYP inhibitory promiscuity	-	0.8041	80.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5208	52.08%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.7668	76.68%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5396	53.96%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.6336	63.36%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	+	0.6858	68.58%
Androgen receptor binding	+	0.7878	78.78%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.6530	65.30%
Aromatase binding	+	0.6784	67.84%
PPAR gamma	+	0.6537	65.37%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9625	96.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	97.72%	97.05%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.99%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.13%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.13%	92.88%
CHEMBL240	Q12809	HERG	93.99%	89.76%
CHEMBL1951	P21397	Monoamine oxidase A	93.01%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.00%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.27%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.58%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.99%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.94%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.42%	93.04%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	87.28%	98.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.24%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.74%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.42%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.69%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.66%	90.93%
CHEMBL217	P14416	Dopamine D2 receptor	83.25%	95.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.14%	93.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.03%	95.71%
CHEMBL1871	P10275	Androgen Receptor	82.99%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.28%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.44%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.51%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.09%	91.07%

Plants that contains it

• Achillea macrophylla
• Agave aurea
• Ageratina havanensis
• Ajuga spectabilis
• Alstroemeria revoluta
• Astragalus tragacantha
• Baphia nitida
• Chamaecyparis lawsoniana
• Corynanthe mayumbensis
• Crataegus viridis var. ovata
• Crinum erubescens
• Cylindrolobus foetidus
• Emilia sonchifolia
• Encephalartos altensteinii
• Euphorbia kamerunica
• Euphorbia marginata
• Excoecaria oppositifolia
• Gardenia collinsae
• Grindelia hirsutula
• Gymnosporia senegalensis
• Jungermannia hyalina
• Kobresia nepalensis
• Ligularia muliensis
• Marrubium alysson
• Melaleuca viminalis
• Melampodium americanum
• Neolitsea aciculata
• Neolitsea pulchella
• Nuphar lutea
• Pentzia incana
• Prangos pabularia
• Selliguea feei
• Shuteria vestita
• Simaba orinocensis
• Stevia chamaedrys
• Teucrium oxylepis
• Thelypteris triphylla
• Trifolium subterraneum
• Trillium camschatcense
• Ursinia abrotanifolia

Cross-Links

• PubChem: 46919486
• NPASS: NPC103518
• LOTUS: LTS0184540
• wikiData: Q77565026