(2Z,6E,9R,12Z)-12-[3-(furan-3-yl)propylidene]-6-methyl-2-(4-methylpent-3-enyl)-9-prop-1-en-2-yltrideca-2,6-dienedioic acid

Details

• Internal ID: c716d491-47b0-4e01-b958-fb4299a95c95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2Z,6E,9R,12Z)-12-[3-(furan-3-yl)propylidene]-6-methyl-2-(4-methylpent-3-enyl)-9-prop-1-en-2-yltrideca-2,6-dienedioic acid
• InChI: InChI=1S/C30H42O5/c1-22(2)9-6-12-27(29(31)32)13-7-10-24(5)15-16-26(23(3)4)17-18-28(30(33)34)14-8-11-25-19-20-35-21-25/h9,13-15,19-21,26H,3,6-8,10-12,16-18H2,1-2,4-5H3,(H,31,32)(H,33,34)/b24-15+,27-13-,28-14-/t26-/m0/s1
• InChI Key: PSYNZADZAGHIJM-IPUWHKERSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₅
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.30322444 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 8.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	-	0.7572	75.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6528	65.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7930	79.30%
OATP1B3 inhibitior	+	0.8764	87.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8877	88.77%
P-glycoprotein inhibitior	+	0.7647	76.47%
P-glycoprotein substrate	-	0.6797	67.97%
CYP3A4 substrate	+	0.5805	58.05%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9100	91.00%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6319	63.19%
CYP2C19 inhibition	-	0.7070	70.70%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.5706	57.06%
CYP2C8 inhibition	-	0.6595	65.95%
CYP inhibitory promiscuity	-	0.8141	81.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.6520	65.20%
Eye corrosion	-	0.9524	95.24%
Eye irritation	-	0.8769	87.69%
Skin irritation	-	0.6885	68.85%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6788	67.88%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5368	53.68%
skin sensitisation	-	0.6188	61.88%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6240	62.40%
Acute Oral Toxicity (c)	III	0.6094	60.94%
Estrogen receptor binding	+	0.5919	59.19%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.5146	51.46%
Glucocorticoid receptor binding	+	0.6825	68.25%
Aromatase binding	-	0.5075	50.75%
PPAR gamma	+	0.6191	61.91%
Honey bee toxicity	-	0.8568	85.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.28%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.95%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	85.54%	92.51%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.63%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.51%	92.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.47%	95.56%

Plants that contains it

• Cupaniopsis trigonocarpa

Cross-Links

• PubChem: 163193132
• LOTUS: LTS0160735
• wikiData: Q105214468