valtratehydrine B7

Details

• Internal ID: c3a9f955-5bdd-4491-9e99-6ac3344ce580
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C27H38O10/c1-15(2)8-22(29)35-14-27(32)21(36-23(30)9-16(3)4)11-20-19(12-33-18(7)28)13-34-26(25(20)27)37-24(31)10-17(5)6/h10-11,13,15-16,21,25-26,32H,8-9,12,14H2,1-7H3/t21-,25+,26-,27+/m0/s1
• InChI Key: HCGUNEDCTVLVNP-HVLDEAOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₁₀
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24649740 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	-	0.7480	74.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7938	79.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8157	81.57%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9355	93.55%
P-glycoprotein inhibitior	+	0.8233	82.33%
P-glycoprotein substrate	-	0.5093	50.93%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.8705	87.05%
CYP2C19 inhibition	-	0.8637	86.37%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.8428	84.28%
CYP2C8 inhibition	+	0.5246	52.46%
CYP inhibitory promiscuity	-	0.9402	94.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5768	57.68%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.5985	59.85%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5571	55.71%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7389	73.89%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6605	66.05%
Acute Oral Toxicity (c)	III	0.5400	54.00%
Estrogen receptor binding	+	0.7151	71.51%
Androgen receptor binding	+	0.6183	61.83%
Thyroid receptor binding	-	0.5526	55.26%
Glucocorticoid receptor binding	+	0.7464	74.64%
Aromatase binding	+	0.5882	58.82%
PPAR gamma	+	0.6070	60.70%
Honey bee toxicity	-	0.6491	64.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9499	94.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.73%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.57%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.44%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.06%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.16%	97.28%

Plants that contains it

• Valeriana sorbifolia

Cross-Links

• PubChem: 44445569
• LOTUS: LTS0263397
• wikiData: Q105025682