Yamayomoginin

Details

• Internal ID: a3ffc8da-a053-4aec-b657-5fb19b7be2b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(1S,2R,5R,11R,13S,14R)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] acetate
• SMILES (Canonical): CC1C2C(CC(C34C(C2OC1=O)C5(C(C3O4)O5)C)(C)O)OC(=O)C
• SMILES (Isomeric): CC1[C@@H]2C(C[C@@]([C@]34[C@H](O3)[C@H]5[C@@](C4C2OC1=O)(O5)C)(C)O)OC(=O)C
• InChI: InChI=1S/C17H22O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h6,8-13,20H,5H2,1-4H3/t6?,8?,9-,10?,11?,12+,13-,15-,16-,17+/m1/s1
• InChI Key: YJXMJQURAAYEHM-PRVKOSPGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₇
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.13655304 g/mol
• Topological Polar Surface Area (TPSA): 97.90 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• NSC600097
• NSC-600097

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9372	93.72%
Caco-2	-	0.6863	68.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5441	54.41%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.8799	87.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8997	89.97%
P-glycoprotein inhibitior	-	0.7900	79.00%
P-glycoprotein substrate	-	0.6901	69.01%
CYP3A4 substrate	+	0.6410	64.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.5555	55.55%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.9041	90.41%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.9025	90.25%
CYP2C8 inhibition	-	0.8605	86.05%
CYP inhibitory promiscuity	-	0.9686	96.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4405	44.05%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9297	92.97%
Skin irritation	-	0.6914	69.14%
Skin corrosion	-	0.8662	86.62%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5251	52.51%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8015	80.15%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7627	76.27%
Acute Oral Toxicity (c)	III	0.3881	38.81%
Estrogen receptor binding	+	0.8525	85.25%
Androgen receptor binding	+	0.6708	67.08%
Thyroid receptor binding	+	0.7169	71.69%
Glucocorticoid receptor binding	+	0.5409	54.09%
Aromatase binding	-	0.6154	61.54%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.7154	71.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7036	70.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.57%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.66%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.45%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%

Plants that contains it

• Artemisia argyi
• Artemisia montana
• Artemisia princeps

Cross-Links

• PubChem: 11969589
• NPASS: NPC46969
• LOTUS: LTS0156533
• wikiData: Q105349537