CID 101769540

Details

• Internal ID: a69a6c5b-8c18-4fd6-8f94-42582d1d242d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-6-methylbenzoic acid
• InChI: InChI=1S/C23H34O5/c1-15(2)8-6-12-23(5,28)13-7-9-16(3)10-11-18-19(24)14-17(4)20(21(18)25)22(26)27/h8,10,14,24-25,28H,6-7,9,11-13H2,1-5H3,(H,26,27)/b16-10+
• InChI Key: CBQYIXXMUZAHDV-MHWRWJLKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₅
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.24062418 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.26
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.5411	54.11%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8190	81.90%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.8372	83.72%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7550	75.50%
P-glycoprotein inhibitior	-	0.6121	61.21%
P-glycoprotein substrate	-	0.7965	79.65%
CYP3A4 substrate	+	0.5410	54.10%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.6313	63.13%
CYP2C9 inhibition	+	0.5547	55.47%
CYP2C19 inhibition	+	0.5485	54.85%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.5119	51.19%
CYP2C8 inhibition	+	0.4796	47.96%
CYP inhibitory promiscuity	-	0.7913	79.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8539	85.39%
Carcinogenicity (trinary)	Non-required	0.6926	69.26%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.6326	63.26%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3608	36.08%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	+	0.4790	47.90%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8837	88.37%
Acute Oral Toxicity (c)	I	0.3287	32.87%
Estrogen receptor binding	+	0.7910	79.10%
Androgen receptor binding	-	0.5181	51.81%
Thyroid receptor binding	+	0.7166	71.66%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	+	0.7597	75.97%
PPAR gamma	+	0.8465	84.65%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.41%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.22%	97.21%
CHEMBL1951	P21397	Monoamine oxidase A	90.61%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.90%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.76%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.40%	96.90%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.59%	92.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.57%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.51%	99.15%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.71%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101769540
• LOTUS: LTS0091132
• wikiData: Q77495288