2-[6-Hydroxy-4-(hydroxymethyl)hex-4-enylidene]-8,12,16-trimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid

Details

• Internal ID: 4cd87ccf-095b-4632-b861-4614cb59dc66
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2-[6-hydroxy-4-(hydroxymethyl)hex-4-enylidene]-8,12,16-trimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid
• InChI: InChI=1S/C30H48O4/c1-23(2)10-7-11-25(5)12-8-13-26(6)16-17-28(24(3)4)18-19-29(30(33)34)15-9-14-27(22-32)20-21-31/h10,12,15-16,20,28,31-32H,3,7-9,11,13-14,17-19,21-22H2,1-2,4-6H3,(H,33,34)
• InChI Key: WSHGHMBSDULCKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.47
• 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	+	0.9272	92.72%
Caco-2	-	0.7457	74.57%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6480	64.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9140	91.40%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	-	0.7043	70.43%
CYP3A4 substrate	+	0.5760	57.60%
CYP2C9 substrate	-	0.5528	55.28%
CYP2D6 substrate	-	0.9159	91.59%
CYP3A4 inhibition	-	0.7698	76.98%
CYP2C9 inhibition	-	0.8119	81.19%
CYP2C19 inhibition	-	0.8788	87.88%
CYP2D6 inhibition	-	0.8995	89.95%
CYP1A2 inhibition	-	0.8487	84.87%
CYP2C8 inhibition	-	0.8641	86.41%
CYP inhibitory promiscuity	-	0.9006	90.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	-	0.8537	85.37%
Eye irritation	-	0.8577	85.77%
Skin irritation	-	0.6689	66.89%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5538	55.38%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7505	75.05%
skin sensitisation	-	0.5674	56.74%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.9053	90.53%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5730	57.30%
Acute Oral Toxicity (c)	IV	0.6667	66.67%
Estrogen receptor binding	+	0.6332	63.32%
Androgen receptor binding	-	0.5698	56.98%
Thyroid receptor binding	+	0.5419	54.19%
Glucocorticoid receptor binding	+	0.5766	57.66%
Aromatase binding	-	0.5079	50.79%
PPAR gamma	+	0.6544	65.44%
Honey bee toxicity	-	0.8092	80.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	89.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.96%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.53%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.79%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.55%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.72%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.50%	98.75%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.04%	97.34%

Plants that contains it

• Cupaniopsis azantha

Cross-Links

• PubChem: 85418335
• LOTUS: LTS0272605
• wikiData: Q105311857