Notoamide G

Details

• Internal ID: b386200c-e025-44c0-a5ef-9be55f7e92ef
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: (1R,2S,17S,19S)-14-hydroxy-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)OC)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)OC)O)C
• InChI: InChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,21-,26-,27+/m0/s1
• InChI Key: MLDRFVIRZQYMDK-CZQHCSHRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁N₃O₅
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.22637110 g/mol
• Topological Polar Surface Area (TPSA): 93.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9220	92.20%
Caco-2	-	0.7156	71.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6554	65.54%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8853	88.53%
P-glycoprotein inhibitior	+	0.6793	67.93%
P-glycoprotein substrate	+	0.6493	64.93%
CYP3A4 substrate	+	0.6849	68.49%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8360	83.60%
CYP3A4 inhibition	-	0.6554	65.54%
CYP2C9 inhibition	-	0.6651	66.51%
CYP2C19 inhibition	-	0.6360	63.60%
CYP2D6 inhibition	-	0.8377	83.77%
CYP1A2 inhibition	-	0.8240	82.40%
CYP2C8 inhibition	+	0.5349	53.49%
CYP inhibitory promiscuity	-	0.6875	68.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9394	93.94%
Skin irritation	-	0.7702	77.02%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7984	79.84%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6698	66.98%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8787	87.87%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	+	0.7746	77.46%
Androgen receptor binding	+	0.7389	73.89%
Thyroid receptor binding	+	0.6915	69.15%
Glucocorticoid receptor binding	+	0.6962	69.62%
Aromatase binding	+	0.7917	79.17%
PPAR gamma	+	0.6686	66.86%
Honey bee toxicity	-	0.6693	66.93%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.18%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.43%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.87%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.52%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.02%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.15%	97.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.07%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.71%	86.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.99%	90.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.55%	95.34%
CHEMBL1914	P06276	Butyrylcholinesterase	81.25%	95.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.11%	95.53%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.85%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

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: 25180707
• NPASS: NPC29224
• LOTUS: LTS0234846
• wikiData: Q77368574