(2E,6Z)-6-(hydroxymethyl)-2-[(3R,5E,9E)-6,10,14-trimethyl-3-prop-1-en-2-ylpentadeca-5,9,13-trienyl]octa-2,6-diene-1,8-diol

Details

• Internal ID: c9b4ac2f-7899-4554-9937-4838b39e93e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,6Z)-6-(hydroxymethyl)-2-[(3R,5E,9E)-6,10,14-trimethyl-3-prop-1-en-2-ylpentadeca-5,9,13-trienyl]octa-2,6-diene-1,8-diol
• InChI: InChI=1S/C30H50O3/c1-24(2)10-7-11-26(5)12-8-13-27(6)16-18-30(25(3)4)19-17-28(22-32)14-9-15-29(23-33)20-21-31/h10,12,14,16,20,30-33H,3,7-9,11,13,15,17-19,21-23H2,1-2,4-6H3/b26-12+,27-16+,28-14+,29-20-/t30-/m0/s1
• InChI Key: MLOMTKKLJWOLKF-MSNOCMTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.38
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9620	96.20%
Caco-2	-	0.7282	72.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4320	43.20%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7791	77.91%
BSEP inhibitior	+	0.7978	79.78%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	-	0.7234	72.34%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.6591	65.91%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.7352	73.52%
CYP2C9 inhibition	-	0.8368	83.68%
CYP2C19 inhibition	-	0.8544	85.44%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.8663	86.63%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.8384	83.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.7206	72.06%
Eye irritation	-	0.8477	84.77%
Skin irritation	-	0.6330	63.30%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3906	39.06%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7505	75.05%
skin sensitisation	+	0.6665	66.65%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9497	94.97%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5836	58.36%
Acute Oral Toxicity (c)	IV	0.6162	61.62%
Estrogen receptor binding	+	0.6671	66.71%
Androgen receptor binding	-	0.6653	66.53%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	+	0.5428	54.28%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	+	0.6421	64.21%
Honey bee toxicity	-	0.7604	76.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9808	98.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.76%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.38%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.19%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.77%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.14%	93.56%

Plants that contains it

• Cupaniopsis trigonocarpa

Cross-Links

• PubChem: 162966010
• LOTUS: LTS0175257
• wikiData: Q105166898