Epoxycytochalasin Z8

Details

• Internal ID: c9c1a5a0-e3af-4cea-be7a-95df4f2e1727
• Taxonomy: Phenylpropanoids and polyketides > Macrolide lactams
• IUPAC Name: (1R,6S,7R,8S,12S,13S,14S,16R,17R,18S)-18-benzyl-7,13-dihydroxy-6,8,14,16-tetramethyl-2,15-dioxa-19-azatetracyclo[10.8.0.01,17.014,16]icosa-4,10-diene-3,20-dione
• InChI: InChI=1S/C28H35NO6/c1-16-9-8-12-19-24(32)27(4)26(3,35-27)23-20(15-18-10-6-5-7-11-18)29-25(33)28(19,23)34-21(30)14-13-17(2)22(16)31/h5-8,10-14,16-17,19-20,22-24,31-32H,9,15H2,1-4H3,(H,29,33)/t16-,17-,19-,20-,22+,23+,24-,26+,27-,28+/m0/s1
• InChI Key: YGRPJWWTFHNDQL-CJDHDNKISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₆
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24643784 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.31
• 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	+	0.9639	96.39%
Caco-2	-	0.7098	70.98%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.5017	50.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8180	81.80%
P-glycoprotein inhibitior	+	0.5819	58.19%
P-glycoprotein substrate	+	0.5706	57.06%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8493	84.93%
CYP2C9 inhibition	-	0.8026	80.26%
CYP2C19 inhibition	-	0.8432	84.32%
CYP2D6 inhibition	-	0.9123	91.23%
CYP1A2 inhibition	-	0.8861	88.61%
CYP2C8 inhibition	+	0.5663	56.63%
CYP inhibitory promiscuity	-	0.6479	64.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4276	42.76%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9594	95.94%
Skin irritation	-	0.7554	75.54%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6468	64.68%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5198	51.98%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7089	70.89%
Acute Oral Toxicity (c)	I	0.4778	47.78%
Estrogen receptor binding	+	0.7387	73.87%
Androgen receptor binding	+	0.6982	69.82%
Thyroid receptor binding	+	0.6168	61.68%
Glucocorticoid receptor binding	+	0.7917	79.17%
Aromatase binding	+	0.6684	66.84%
PPAR gamma	+	0.7502	75.02%
Honey bee toxicity	-	0.8006	80.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8816	88.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.44%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.79%	90.17%
CHEMBL4208	P20618	Proteasome component C5	87.14%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.11%	97.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.86%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.40%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.88%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.11%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682722
• LOTUS: LTS0014310
• wikiData: Q105348240