Hydroxy neovasinin

Details

• Internal ID: 042e3f83-c3f3-4150-97c4-b54017e622c4
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C17H24O6/c1-8(11(4)18)6-9(2)14-17(5,21)15-12(7-22-14)13(19)10(3)16(20)23-15/h6,8,11,14,18-19,21H,7H2,1-5H3/b9-6+/t8-,11-,14+,17-/m0/s1
• InChI Key: YPVPXINVSPPRIQ-XRKQRGLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9575	95.75%
Caco-2	+	0.5981	59.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7285	72.85%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7202	72.02%
P-glycoprotein inhibitior	-	0.7614	76.14%
P-glycoprotein substrate	-	0.6378	63.78%
CYP3A4 substrate	+	0.6116	61.16%
CYP2C9 substrate	+	0.6442	64.42%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	+	0.5976	59.76%
CYP2C19 inhibition	+	0.6309	63.09%
CYP2D6 inhibition	-	0.8747	87.47%
CYP1A2 inhibition	+	0.6653	66.53%
CYP2C8 inhibition	-	0.7230	72.30%
CYP inhibitory promiscuity	-	0.5434	54.34%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8531	85.31%
Skin irritation	-	0.6609	66.09%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6837	68.37%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7310	73.10%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7299	72.99%
Acute Oral Toxicity (c)	III	0.4266	42.66%
Estrogen receptor binding	+	0.6264	62.64%
Androgen receptor binding	+	0.5289	52.89%
Thyroid receptor binding	+	0.6217	62.17%
Glucocorticoid receptor binding	+	0.7122	71.22%
Aromatase binding	+	0.7000	70.00%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.7816	78.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9694	96.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.41%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.35%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.43%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.01%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.96%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.80%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.85%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.52%	90.08%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.39%	95.58%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.00%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591613
• LOTUS: LTS0133950
• wikiData: Q105351882