valeriandoid A

Details

• Internal ID: 8b90c343-585c-4af2-8c7a-de8f844ac98b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: [(1S,6S,7S,7aS)-1-acetyloxy-7-(chloromethyl)-6,7-dihydroxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C17H23ClO7/c1-9(2)4-14(21)23-6-11-7-24-16(25-10(3)19)15-12(11)5-13(20)17(15,22)8-18/h5,7,9,13,15-16,20,22H,4,6,8H2,1-3H3/t13-,15+,16-,17+/m0/s1
• InChI Key: XEXYFTPXXALKPI-PQEBFOHHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃ClO₇
• Molecular Weight: 374.80 g/mol
• Exact Mass: 374.1132308 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9618	96.18%
Caco-2	-	0.7465	74.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8359	83.59%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5196	51.96%
P-glycoprotein inhibitior	-	0.7035	70.35%
P-glycoprotein substrate	-	0.5633	56.33%
CYP3A4 substrate	+	0.6536	65.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.7924	79.24%
CYP2C19 inhibition	-	0.7744	77.44%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8027	80.27%
CYP2C8 inhibition	-	0.5840	58.40%
CYP inhibitory promiscuity	-	0.9406	94.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8344	83.44%
Carcinogenicity (trinary)	Non-required	0.4938	49.38%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9700	97.00%
Skin irritation	-	0.6938	69.38%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3717	37.17%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	-	0.7925	79.25%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7143	71.43%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.7294	72.94%
Androgen receptor binding	+	0.5329	53.29%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	+	0.7001	70.01%
Aromatase binding	+	0.6490	64.90%
PPAR gamma	+	0.5733	57.33%
Honey bee toxicity	-	0.6893	68.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9567	95.67%

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	97.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.51%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.54%	99.17%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 162867675
• LOTUS: LTS0048979
• wikiData: Q105326823