Seco-clavatustide B

Details

• Internal ID: 50d57953-d1b5-478e-91a5-dcb1739aecf4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: methyl 2-[[2-[[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]acetyl]amino]benzoyl]amino]benzoate
• InChI: InChI=1S/C27H27N3O6/c1-30(26(34)23(31)16-18-10-4-3-5-11-18)17-24(32)28-21-14-8-6-12-19(21)25(33)29-22-15-9-7-13-20(22)27(35)36-2/h3-15,23,31H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m1/s1
• InChI Key: RXLNSJFXNXSUPN-HSZRJFAPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₇N₃O₆
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.18998559 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8758	87.58%
Caco-2	-	0.8087	80.87%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7642	76.42%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9288	92.88%
P-glycoprotein inhibitior	+	0.8283	82.83%
P-glycoprotein substrate	+	0.5072	50.72%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	-	0.9023	90.23%
CYP2C9 inhibition	-	0.6750	67.50%
CYP2C19 inhibition	-	0.6704	67.04%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	-	0.8223	82.23%
CYP2C8 inhibition	+	0.6067	60.67%
CYP inhibitory promiscuity	-	0.5638	56.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6855	68.55%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.8188	81.88%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6174	61.74%
skin sensitisation	-	0.8980	89.80%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6383	63.83%
Acute Oral Toxicity (c)	III	0.6547	65.47%
Estrogen receptor binding	+	0.6137	61.37%
Androgen receptor binding	+	0.7635	76.35%
Thyroid receptor binding	+	0.5313	53.13%
Glucocorticoid receptor binding	+	0.6522	65.22%
Aromatase binding	-	0.6373	63.73%
PPAR gamma	+	0.6974	69.74%
Honey bee toxicity	-	0.8645	86.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9331	93.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	96.85%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.29%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	92.15%	90.20%
CHEMBL2535	P11166	Glucose transporter	91.89%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.10%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	86.34%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.83%	89.34%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	84.56%	80.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.24%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682535
• LOTUS: LTS0258095
• wikiData: Q105247128