Microporenic acid D

Details

• Internal ID: a0f0755c-8fc8-43ef-82f1-242a75f13f83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
• SMILES (Canonical): CC(=CCCC(=CCOC(C(CC(=O)O)C(=O)O)C(=O)O)C)CCC=C(C)CCC=C(C)CO
• SMILES (Isomeric): C/C(=C\CC/C(=C/CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)/C)/CC/C=C(\C)/CC/C=C(\C)/CO
• InChI: InChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b18-10+,19-9+,20-14+,21-13+/t22-,24+/m0/s1
• InChI Key: LJSMEPMKRGALRR-XWOURVPGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₈
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27231823 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 18

Synonyms

• CHEMBL4278958

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8668	86.68%
Caco-2	-	0.7897	78.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8290	82.90%
P-glycoprotein inhibitior	+	0.6483	64.83%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.5577	55.77%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.6164	61.64%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.8438	84.38%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	-	0.8029	80.29%
CYP2C8 inhibition	-	0.8519	85.19%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9608	96.08%
Eye irritation	-	0.8808	88.08%
Skin irritation	-	0.7959	79.59%
Skin corrosion	-	0.9878	98.78%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6879	68.79%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8948	89.48%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8830	88.30%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5117	51.17%
Acute Oral Toxicity (c)	IV	0.5865	58.65%
Estrogen receptor binding	+	0.6483	64.83%
Androgen receptor binding	-	0.5228	52.28%
Thyroid receptor binding	+	0.5516	55.16%
Glucocorticoid receptor binding	+	0.6034	60.34%
Aromatase binding	-	0.5110	51.10%
PPAR gamma	+	0.5956	59.56%
Honey bee toxicity	-	0.8642	86.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9089	90.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.49%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.06%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589920
• LOTUS: LTS0062683
• wikiData: Q105152751