Phorbasin C

Details

• Internal ID: 806893ad-82f3-454a-b041-d77566f53e86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,5R,6R)-6-[(2E,4E,7Z)-6,10-dimethylundeca-2,4,7-trien-2-yl]-5-hydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
• InChI: InChI=1S/C22H32O5/c1-14(2)8-6-9-15(3)10-7-11-16(4)20-19(27-17(5)24)12-18(13-23)21(25)22(20)26/h6-7,9-12,14-15,19-20,22-23,26H,8,13H2,1-5H3/b9-6-,10-7+,16-11+/t15?,19-,20-,22+/m0/s1
• InChI Key: DPOPAXHJZJBKAU-CTNQBRAMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• [(1S,5R,6R)-6-[(2E,4E,7Z)-6,10-Dimethylundeca-2,4,7-trien-2-yl]-5-hydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9220	92.20%
Caco-2	-	0.5972	59.72%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8582	85.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8470	84.70%
P-glycoprotein inhibitior	-	0.5390	53.90%
P-glycoprotein substrate	-	0.6552	65.52%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9058	90.58%
CYP3A4 inhibition	-	0.8303	83.03%
CYP2C9 inhibition	-	0.6222	62.22%
CYP2C19 inhibition	-	0.7738	77.38%
CYP2D6 inhibition	-	0.8145	81.45%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	-	0.8177	81.77%
CYP inhibitory promiscuity	-	0.8106	81.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7693	76.93%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9347	93.47%
Skin irritation	-	0.7879	78.79%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	-	0.5997	59.97%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6642	66.42%
Acute Oral Toxicity (c)	III	0.6173	61.73%
Estrogen receptor binding	+	0.5367	53.67%
Androgen receptor binding	-	0.7203	72.03%
Thyroid receptor binding	-	0.5367	53.67%
Glucocorticoid receptor binding	+	0.5904	59.04%
Aromatase binding	-	0.5599	55.99%
PPAR gamma	-	0.5797	57.97%
Honey bee toxicity	-	0.7590	75.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9658	96.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.33%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.43%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.37%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	80.49%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11036188
• LOTUS: LTS0147087
• wikiData: Q104986626