Spiromentin b

Details

• Internal ID: 9c058f1f-973a-4f80-81de-a067908f838a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ortho esters
• IUPAC Name: (2'R)-2'-[(1S)-1-hydroxyethyl]-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,5'-2H-furan]-5,6-dione
• SMILES (Canonical): CC(C1C=CC2(O1)OC3=C(C(=O)C(=O)C(=C3O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1C=CC2(O1)OC3=C(C(=O)C(=O)C(=C3O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O
• InChI: InChI=1S/C24H18O8/c1-12(25)17-10-11-24(30-17)31-22-18(13-2-6-15(26)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(27)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m0/s1
• InChI Key: AWXXFVNOBDKETB-YVEFUNNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈O₈
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.10016753 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 121254-56-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.7408	74.08%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7694	76.94%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9037	90.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8113	81.13%
P-glycoprotein inhibitior	-	0.4312	43.12%
P-glycoprotein substrate	-	0.8605	86.05%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	-	0.6784	67.84%
CYP2C9 inhibition	+	0.6955	69.55%
CYP2C19 inhibition	-	0.6441	64.41%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7184	71.84%
CYP2C8 inhibition	-	0.6338	63.38%
CYP inhibitory promiscuity	+	0.6215	62.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.5452	54.52%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.6563	65.63%
Skin irritation	-	0.6416	64.16%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.7920	79.20%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4896	48.96%
Acute Oral Toxicity (c)	III	0.5518	55.18%
Estrogen receptor binding	+	0.7618	76.18%
Androgen receptor binding	+	0.8569	85.69%
Thyroid receptor binding	+	0.6534	65.34%
Glucocorticoid receptor binding	+	0.6610	66.10%
Aromatase binding	-	0.5469	54.69%
PPAR gamma	+	0.6822	68.22%
Honey bee toxicity	-	0.8375	83.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.81%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	89.96%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.93%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.78%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.40%	93.10%
CHEMBL1937	Q92769	Histone deacetylase 2	89.33%	94.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.10%	91.38%
CHEMBL242	Q92731	Estrogen receptor beta	84.60%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.48%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.13%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 14426699
• NPASS: NPC28230
• LOTUS: LTS0220444
• wikiData: Q77385081