(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol

Details

• Internal ID: 71fee97d-40d8-4089-8f58-141fca8388f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCC(CO)C(=C)CCC=C(C)CCC=C(C)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/C[C@@H](CO)C(=C)CC/C=C(\C)/CCC=C(C)C)/C)/C)C
• InChI: InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-18-28(7)21-22-30(23-31)29(8)20-12-19-27(6)16-10-14-25(3)4/h13-14,17,19,21,30-31H,8-12,15-16,18,20,22-23H2,1-7H3/b26-17+,27-19+,28-21+/t30-/m0/s1
• InChI Key: AACFCESRKATSDI-SOKZWFQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 9.43
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	-	0.7146	71.46%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5673	56.73%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8650	86.50%
P-glycoprotein inhibitior	+	0.7214	72.14%
P-glycoprotein substrate	-	0.9160	91.60%
CYP3A4 substrate	-	0.5658	56.58%
CYP2C9 substrate	-	0.6591	65.91%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8452	84.52%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.8698	86.98%
CYP2C8 inhibition	-	0.9336	93.36%
CYP inhibitory promiscuity	-	0.7882	78.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	-	0.5861	58.61%
Eye irritation	-	0.8238	82.38%
Skin irritation	+	0.6756	67.56%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3754	37.54%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.8832	88.32%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9830	98.30%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5350	53.50%
Acute Oral Toxicity (c)	III	0.6363	63.63%
Estrogen receptor binding	+	0.6921	69.21%
Androgen receptor binding	-	0.7052	70.52%
Thyroid receptor binding	+	0.6122	61.22%
Glucocorticoid receptor binding	-	0.4924	49.24%
Aromatase binding	+	0.6262	62.62%
PPAR gamma	+	0.7051	70.51%
Honey bee toxicity	-	0.7859	78.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.37%	93.10%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.74%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.43%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	83.91%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.82%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	81.30%	87.45%

Plants that contains it

• Euphorbia guyoniana
• Euphorbia lateriflora
• Euphorbia peplus
• Salvia divinorum

Cross-Links

• PubChem: 10550383
• LOTUS: LTS0119620
• wikiData: Q104907814