Hedychiol A

Details

• Internal ID: f886066c-6425-42bd-99ae-402716c9c210
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol
• SMILES (Canonical): CC(=CCC(C(=CCCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15+/m0/s1
• InChI Key: QNAJDMGVFWNPDH-WAYTWBJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.6177	61.77%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3683	36.83%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5646	56.46%
P-glycoprotein inhibitior	-	0.9524	95.24%
P-glycoprotein substrate	-	0.9073	90.73%
CYP3A4 substrate	-	0.5208	52.08%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7336	73.36%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.8163	81.63%
CYP2C19 inhibition	-	0.7545	75.45%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.7261	72.61%
CYP2C8 inhibition	-	0.8822	88.22%
CYP inhibitory promiscuity	-	0.7412	74.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6865	68.65%
Eye corrosion	-	0.8346	83.46%
Eye irritation	+	0.5968	59.68%
Skin irritation	+	0.6265	62.65%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4648	46.48%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5392	53.92%
skin sensitisation	+	0.8310	83.10%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5555	55.55%
Acute Oral Toxicity (c)	III	0.7997	79.97%
Estrogen receptor binding	-	0.6820	68.20%
Androgen receptor binding	-	0.8806	88.06%
Thyroid receptor binding	-	0.7276	72.76%
Glucocorticoid receptor binding	-	0.4922	49.22%
Aromatase binding	-	0.6658	66.58%
PPAR gamma	+	0.6467	64.67%
Honey bee toxicity	-	0.7833	78.33%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.8560	85.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.79%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.13%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.50%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.49%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	82.47%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.72%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.42%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.39%	96.47%

Plants that contains it

• Acacia linarioides
• Anadenanthera colubrina
• Aquilegia viridiflora
• Astragalus kabadianus
• Brombya platynema
• Cerbera odollam
• Cichorium endivia
• Clinopodium gracile
• Coelogyne prolifera
• Daphne arisanensis
• Denhamia disperma
• Guadua angustifolia
• Hedychium coronarium
• Jaborosa leucotricha
• Kiggelaria africana
• Lippia abyssinica
• Lupinus luteus
• Morinda morindoides
• Perymenium jelskii
• Phenax angustifolius
• Potentilla candicans
• Prunus mahaleb
• Rhamnus cathartica
• Rhamnus formosana
• Senecio ruwenzoriensis
• Senna didymobotrya
• Spiraea formosana
• Strychnos elaeocarpa
• Strychnos wallichiana
• Tinadendron noumeanum
• Trichilia havanensis
• Tripterospermum lanceolatum
• Vachellia leucophloea
• Veronica liwanensis
• Viburnum betulifolium
• Wurfbainia longiligularis
• Wurfbainia villosa
• Wurfbainia villosa var. xanthioides

Cross-Links

• PubChem: 10105633
• NPASS: NPC292952
• LOTUS: LTS0170999
• wikiData: Q105224301