Yingzhaosu D

Details

• Internal ID: 919977d7-e272-4688-9d7f-479534d428c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol
• InChI: InChI=1S/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1
• InChI Key: LWZJOPWOCKMHSC-YJQVIICOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 121067-53-6
• H2YF6RT7WP
• (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol
• UNII-H2YF6RT7WP
• Q27279573
• 4-Heptene-2,3,6-triol, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-
• 4-HEPTENE-2,3,6-TRIOL, 2-METHYL-6-((1S)-4-METHYL-3-CYCLOHEXEN-1-YL)-, (3R,4E,6R)-
• 4-HEPTENE-2,3,6-TRIOL, 2-METHYL-6-(4-METHYL-3-CYCLOHEXEN-1-YL)-, (1S-(1R*(3S*,4E,6S*)))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6740	67.40%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6635	66.35%
P-glycoprotein inhibitior	-	0.9531	95.31%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	-	0.5231	52.31%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.7785	77.85%
CYP2C9 inhibition	-	0.5757	57.57%
CYP2C19 inhibition	-	0.7501	75.01%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.8600	86.00%
CYP2C8 inhibition	-	0.6544	65.44%
CYP inhibitory promiscuity	-	0.7848	78.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8223	82.23%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9534	95.34%
Eye irritation	-	0.8988	89.88%
Skin irritation	+	0.5146	51.46%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6301	63.01%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	+	0.7827	78.27%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7554	75.54%
Acute Oral Toxicity (c)	IV	0.4959	49.59%
Estrogen receptor binding	-	0.7276	72.76%
Androgen receptor binding	-	0.7501	75.01%
Thyroid receptor binding	-	0.5458	54.58%
Glucocorticoid receptor binding	+	0.6477	64.77%
Aromatase binding	-	0.6655	66.55%
PPAR gamma	-	0.7394	73.94%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.97%	93.56%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.68%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.05%	96.09%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	81.90%	88.33%
CHEMBL1871	P10275	Androgen Receptor	81.10%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

• Artabotrys hexapetalus

Cross-Links

• PubChem: 76965835
• LOTUS: LTS0145407
• wikiData: Q27279573