24-(1,2-Dihydroxy-3-methylpent-3-enyl)-2,22,23-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.010,12.014,16]nonacos-1-ene-27,28-dione

Details

• Internal ID: 559eff4c-69d9-4164-a515-027514e396b8
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 24-(1,2-dihydroxy-3-methylpent-3-enyl)-2,22,23-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.010,12.014,16]nonacos-1-ene-27,28-dione
• SMILES (Canonical): CC=C(C)C(C(C1C(C(C(CCCCC2C(O2)(C3C(C4C(CC(CC4C5C3O5)C)C)C(=C6C(=O)CN1OC6=O)O)C)C)O)O)O)O
• SMILES (Isomeric): CC=C(C)C(C(C1C(C(C(CCCCC2C(O2)(C3C(C4C(CC(CC4C5C3O5)C)C)C(=C6C(=O)CN1OC6=O)O)C)C)O)O)O)O
• InChI: InChI=1S/C35H53NO10/c1-7-16(3)27(38)30(41)26-31(42)28(39)17(4)10-8-9-11-21-35(6,45-21)25-24(29(40)23-20(37)14-36(26)46-34(23)43)22-18(5)12-15(2)13-19(22)32-33(25)44-32/h7,15,17-19,21-22,24-28,30-33,38-42H,8-14H2,1-6H3
• InChI Key: WRAVXSOFTDSTQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₃NO₁₀
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.36694689 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6248	62.48%
Caco-2	-	0.8444	84.44%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5582	55.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8189	81.89%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5831	58.31%
P-glycoprotein inhibitior	+	0.6918	69.18%
P-glycoprotein substrate	+	0.7407	74.07%
CYP3A4 substrate	+	0.7110	71.10%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.8903	89.03%
CYP2C9 inhibition	-	0.8086	80.86%
CYP2C19 inhibition	-	0.7725	77.25%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.7417	74.17%
CYP2C8 inhibition	+	0.6470	64.70%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Danger	0.4293	42.93%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.7296	72.96%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6619	66.19%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5825	58.25%
skin sensitisation	-	0.8206	82.06%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6453	64.53%
Acute Oral Toxicity (c)	III	0.5688	56.88%
Estrogen receptor binding	+	0.7875	78.75%
Androgen receptor binding	+	0.7000	70.00%
Thyroid receptor binding	-	0.5645	56.45%
Glucocorticoid receptor binding	+	0.6814	68.14%
Aromatase binding	+	0.6491	64.91%
PPAR gamma	+	0.6779	67.79%
Honey bee toxicity	-	0.6698	66.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9511	95.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.70%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.87%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	95.28%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.41%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.52%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	88.97%	92.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.26%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.94%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.90%	93.10%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.71%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.68%	94.45%
CHEMBL4072	P07858	Cathepsin B	84.52%	93.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.99%	93.40%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.24%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.24%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.71%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.54%	93.04%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.28%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	82.09%	94.73%
CHEMBL1902	P62942	FK506-binding protein 1A	81.97%	97.05%
CHEMBL2535	P11166	Glucose transporter	81.71%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.35%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.21%	91.07%

Plants that contains it

• Beta vulgaris

Cross-Links

• PubChem: 76215233
• LOTUS: LTS0149881
• wikiData: Q105127654