6-Hydroxy-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde

Details

• Internal ID: 02de3da2-23dc-4572-a50e-0d538bea3cfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 6-hydroxy-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde
• SMILES (Canonical): CC1CC(C2C1CC3(CCC4(CCC(C4C3CC=C2C=O)C(=C)C)C)C)O
• SMILES (Isomeric): CC1CC(C2C1CC3(CCC4(CCC(C4C3CC=C2C=O)C(=C)C)C)C)O
• InChI: InChI=1S/C25H38O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-23,27H,1,7-13H2,2-5H3
• InChI Key: FUDYGCNPEYKGHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₂
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.5218	52.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4693	46.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8465	84.65%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.5880	58.80%
P-glycoprotein inhibitior	-	0.6638	66.38%
P-glycoprotein substrate	+	0.5471	54.71%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8241	82.41%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	-	0.7660	76.60%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	+	0.4575	45.75%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5270	52.70%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9661	96.61%
Skin irritation	+	0.7296	72.96%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.6964	69.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.8262	82.62%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5527	55.27%
skin sensitisation	+	0.6202	62.02%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6283	62.83%
Acute Oral Toxicity (c)	III	0.8704	87.04%
Estrogen receptor binding	+	0.8740	87.40%
Androgen receptor binding	+	0.6590	65.90%
Thyroid receptor binding	+	0.7130	71.30%
Glucocorticoid receptor binding	+	0.8503	85.03%
Aromatase binding	+	0.5583	55.83%
PPAR gamma	-	0.4848	48.48%
Honey bee toxicity	-	0.6706	67.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.53%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.17%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	87.49%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL1871	P10275	Androgen Receptor	82.52%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78412747
• LOTUS: LTS0211176
• wikiData: Q104166778