(6Z,10E,14Z,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

Details

• Internal ID: 6e785ebd-115a-4c83-aaf9-319e705cc590
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (6Z,10E,14Z,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C\CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)/C)/C)C
• InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17-,28-18+,29-23+,30-24-
• InChI Key: YYGNTYWPHWGJRM-FZSSMNSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.391251595 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 11.60
• Atomic LogP (AlogP): 10.60
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.7004	70.04%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Nucleus	0.6684	66.84%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9601	96.01%
P-glycoprotein inhibitior	+	0.6611	66.11%
P-glycoprotein substrate	-	0.9803	98.03%
CYP3A4 substrate	-	0.6864	68.64%
CYP2C9 substrate	-	0.8315	83.15%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.7354	73.54%
CYP2C8 inhibition	-	0.9863	98.63%
CYP inhibitory promiscuity	-	0.6923	69.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4712	47.12%
Eye corrosion	+	0.7181	71.81%
Eye irritation	-	0.6040	60.40%
Skin irritation	+	0.8835	88.35%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6962	69.62%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.9505	95.05%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6624	66.24%
Acute Oral Toxicity (c)	III	0.8971	89.71%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.8513	85.13%
Thyroid receptor binding	+	0.5941	59.41%
Glucocorticoid receptor binding	-	0.5536	55.36%
Aromatase binding	-	0.5869	58.69%
PPAR gamma	+	0.6486	64.86%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	95.43%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.29%	91.11%

Plants that contains it

• Abrus precatorius
• Anemonoides raddeana
• Azolla nilotica
• Casearia membranacea
• Cephalotaxus fortunei
• Crinum asiaticum
• Eucommia ulmoides
• Fagopyrum esculentum
• Glycine max
• Gymnosporia acuminata
• Jatropha curcas
• Luffa aegyptiaca
• Nerium oleander
• Oryza sativa
• Paederia foetida
• Prunus persica
• Rhodiola crenulata
• Sabal palmetto
• Tanacetum cinerariifolium
• Tilia europaea

Cross-Links

• PubChem: 25244109
• NPASS: NPC167072
• LOTUS: LTS0135185
• wikiData: Q105368604