Hedychiol B

Details

• Internal ID: e74d9f79-4c26-4b9e-88b9-0696666c84cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6E,8R,9R)-3,7,11-trimethyldodeca-1,6,10-triene-3,8,9-triol
• SMILES (Canonical): CC(=CC(C(C(=CCCC(C)(C=C)O)C)O)O)C
• SMILES (Isomeric): CC(=C[C@H]([C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)O)C
• InChI: InChI=1S/C15H26O3/c1-6-15(5,18)9-7-8-12(4)14(17)13(16)10-11(2)3/h6,8,10,13-14,16-18H,1,7,9H2,2-5H3/b12-8+/t13-,14-,15-/m1/s1
• InChI Key: ZPLCNGYUGKKSLT-HFZMJHQJSA-N
• Popularity: 0 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: 2.40
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	-	0.5427	54.27%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4412	44.12%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7968	79.68%
P-glycoprotein inhibitior	-	0.9285	92.85%
P-glycoprotein substrate	-	0.8776	87.76%
CYP3A4 substrate	-	0.5082	50.82%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.7632	76.32%
CYP2C9 inhibition	-	0.7784	77.84%
CYP2C19 inhibition	-	0.7572	75.72%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.7902	79.02%
CYP2C8 inhibition	-	0.7998	79.98%
CYP inhibitory promiscuity	-	0.8185	81.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.9021	90.21%
Eye irritation	-	0.5423	54.23%
Skin irritation	+	0.6396	63.96%
Skin corrosion	-	0.8862	88.62%
Ames mutagenesis	-	0.7215	72.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5642	56.42%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5200	52.00%
skin sensitisation	+	0.7433	74.33%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4524	45.24%
Acute Oral Toxicity (c)	III	0.5135	51.35%
Estrogen receptor binding	-	0.6419	64.19%
Androgen receptor binding	-	0.7621	76.21%
Thyroid receptor binding	-	0.6058	60.58%
Glucocorticoid receptor binding	+	0.5820	58.20%
Aromatase binding	-	0.6082	60.82%
PPAR gamma	+	0.5343	53.43%
Honey bee toxicity	-	0.7475	74.75%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.7865	78.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.61%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.93%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.85%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.64%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.64%	91.11%

Plants that contains it

• Hedychium coronarium

Cross-Links

• PubChem: 10978008
• NPASS: NPC189434