Actinoramide D

Details

• Internal ID: c5aff35d-2532-48d4-9e50-c2fd5fa683f7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: (3S)-N-[(2S,3S,4S)-5-[[(3R)-1-carbamoyl-2-oxopyrrolidin-3-yl]amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]-4,5-dihydro-3H-pyridazine-3-carboxamide
• SMILES (Canonical): CC(C)C(C(C(=O)N1C(CCC=N1)C(=O)NC(CC2=CC=CC=C2)C(C(C)C(=O)NC3CCN(C3=O)C(=O)N)O)NC(=O)COC)O
• SMILES (Isomeric): C[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCC=NN2C(=O)[C@@H]([C@@H](C(C)C)O)NC(=O)COC)O)C(=O)N[C@@H]3CCN(C3=O)C(=O)N
• InChI: InChI=1S/C31H45N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,13,17-18,20-22,24-26,40-41H,8,11-12,14-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20+,21-,22-,24+,25+,26-/m0/s1
• InChI Key: CRUYDZSGTXQFQB-DNMAVYRHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₅N₇O₉
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.32787604 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.37
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5204	52.04%
Caco-2	-	0.8487	84.87%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4378	43.78%
OATP2B1 inhibitior	+	0.5719	57.19%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	+	0.8770	87.70%
P-glycoprotein inhibitior	+	0.7672	76.72%
P-glycoprotein substrate	+	0.8363	83.63%
CYP3A4 substrate	+	0.7108	71.08%
CYP2C9 substrate	+	0.5574	55.74%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.8628	86.28%
CYP2C19 inhibition	-	0.8434	84.34%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	+	0.5422	54.22%
CYP inhibitory promiscuity	-	0.9890	98.90%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5608	56.08%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5975	59.75%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5710	57.10%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5280	52.80%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	+	0.8106	81.06%
Androgen receptor binding	+	0.6867	68.67%
Thyroid receptor binding	+	0.5647	56.47%
Glucocorticoid receptor binding	+	0.6603	66.03%
Aromatase binding	+	0.5714	57.14%
PPAR gamma	+	0.7186	71.86%
Honey bee toxicity	-	0.8039	80.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7194	71.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.49%	90.17%
CHEMBL4072	P07858	Cathepsin B	94.74%	93.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.62%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.07%	93.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.88%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.88%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.04%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.74%	82.69%
CHEMBL2535	P11166	Glucose transporter	88.71%	98.75%
CHEMBL3837	P07711	Cathepsin L	87.94%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL5028	O14672	ADAM10	84.85%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.70%	98.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.65%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.55%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.88%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.94%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	82.36%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.26%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	81.82%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.36%	100.00%
CHEMBL3891	P07384	Calpain 1	81.18%	93.04%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.18%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584898
• LOTUS: LTS0168850
• wikiData: Q77377682