2,6,10,14-Phytatetraene-1,16,18,20-tetrol

Details

• Internal ID: 902cb34d-fc0b-4081-a692-abd460a885f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2Z,6E,10E,14E)-6,14-bis(hydroxymethyl)-2,10-dimethylhexadeca-2,6,10,14-tetraene-1,16-diol
• SMILES (Canonical): CC(=CCCC(=CCO)CO)CCC=C(CCC=C(C)CO)CO
• SMILES (Isomeric): C/C(=C\CC/C(=C\CO)/CO)/CC/C=C(\CC/C=C(/C)\CO)/CO
• InChI: InChI=1S/C20H34O4/c1-17(7-4-11-20(16-24)12-13-21)6-3-9-19(15-23)10-5-8-18(2)14-22/h7-9,12,21-24H,3-6,10-11,13-16H2,1-2H3/b17-7+,18-8-,19-9+,20-12+
• InChI Key: WCGXSRNTWLXRGM-JDNBYGHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9190	91.90%
Caco-2	+	0.5397	53.97%
Blood Brain Barrier	+	0.5016	50.16%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4469	44.69%
OATP2B1 inhibitior	-	0.7106	71.06%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6893	68.93%
BSEP inhibitior	+	0.6196	61.96%
P-glycoprotein inhibitior	-	0.7457	74.57%
P-glycoprotein substrate	-	0.8973	89.73%
CYP3A4 substrate	-	0.5691	56.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.8087	80.87%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.9064	90.64%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.8464	84.64%
CYP2C8 inhibition	-	0.9425	94.25%
CYP inhibitory promiscuity	-	0.8608	86.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7323	73.23%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.8152	81.52%
Eye irritation	+	0.6505	65.05%
Skin irritation	-	0.8190	81.90%
Skin corrosion	-	0.9803	98.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7587	75.87%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	+	0.5257	52.57%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9590	95.90%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5762	57.62%
Acute Oral Toxicity (c)	IV	0.5881	58.81%
Estrogen receptor binding	+	0.7333	73.33%
Androgen receptor binding	-	0.7649	76.49%
Thyroid receptor binding	+	0.6838	68.38%
Glucocorticoid receptor binding	-	0.4643	46.43%
Aromatase binding	+	0.6197	61.97%
PPAR gamma	+	0.8926	89.26%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9590	95.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.15%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.63%	91.11%

Plants that contains it

• Dendroviguiera sylvatica

Cross-Links

• PubChem: 163184460
• LOTUS: LTS0249523
• wikiData: Q105301746