(8Z)-15-oxapentacyclo[21.3.1.110,14.116,20.02,7]nonacosa-1(26),2(7),3,5,8,10(29),11,13,16,18,20(28),23(27),24-tridecaene-3,17,26-triol

Details

• Internal ID: e7d3ce94-79bb-4df0-8a23-6fe1b0497e95
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (8Z)-15-oxapentacyclo[21.3.1.110,14.116,20.02,7]nonacosa-1(26),2(7),3,5,8,10(29),11,13,16,18,20(28),23(27),24-tridecaene-3,17,26-triol
• SMILES (Canonical): C1CC2=CC(=C(C=C2)O)OC3=CC=CC(=C3)C=CC4=C(C(=CC=C4)O)C5=C(C=CC1=C5)O
• SMILES (Isomeric): C1CC2=CC(=C(C=C2)O)OC3=CC=CC(=C3)/C=C\C4=C(C(=CC=C4)O)C5=C(C=CC1=C5)O
• InChI: InChI=1S/C28H22O4/c29-24-13-10-19-7-8-20-11-14-25(30)27(17-20)32-22-5-1-3-18(15-22)9-12-21-4-2-6-26(31)28(21)23(24)16-19/h1-6,9-17,29-31H,7-8H2/b12-9-
• InChI Key: MYHMNGXWHGHHLM-XFXZXTDPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₄
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.53
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	-	0.7343	73.43%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6500	65.00%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8725	87.25%
P-glycoprotein inhibitior	+	0.6729	67.29%
P-glycoprotein substrate	-	0.7502	75.02%
CYP3A4 substrate	+	0.5569	55.69%
CYP2C9 substrate	+	0.7842	78.42%
CYP2D6 substrate	-	0.6707	67.07%
CYP3A4 inhibition	-	0.7149	71.49%
CYP2C9 inhibition	+	0.6900	69.00%
CYP2C19 inhibition	+	0.5806	58.06%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	+	0.8107	81.07%
CYP2C8 inhibition	+	0.4658	46.58%
CYP inhibitory promiscuity	+	0.6766	67.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8218	82.18%
Carcinogenicity (trinary)	Non-required	0.4351	43.51%
Eye corrosion	-	0.9546	95.46%
Eye irritation	+	0.7123	71.23%
Skin irritation	+	0.5110	51.10%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5634	56.34%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5734	57.34%
Acute Oral Toxicity (c)	III	0.7343	73.43%
Estrogen receptor binding	+	0.9397	93.97%
Androgen receptor binding	+	0.9127	91.27%
Thyroid receptor binding	+	0.6690	66.90%
Glucocorticoid receptor binding	+	0.8306	83.06%
Aromatase binding	+	0.6725	67.25%
PPAR gamma	+	0.9189	91.89%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.63%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.53%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.33%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.73%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.30%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.47%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.71%	96.09%

Plants that contains it

• Heteroscyphus planus

Cross-Links

• PubChem: 100952226
• LOTUS: LTS0260423
• wikiData: Q105174899