Laetiporic acid

Details

• Internal ID: 3bf49ea7-4ec7-43b7-8a56-dbf5d9cf1d6e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid
• InChI: InChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-21-
• InChI Key: KTAMMGIWIFDREV-LBQULDAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₄
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7352	73.52%
Caco-2	-	0.7484	74.84%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7265	72.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	+	0.8711	87.11%
P-glycoprotein inhibitior	-	0.5165	51.65%
P-glycoprotein substrate	-	0.9369	93.69%
CYP3A4 substrate	-	0.5753	57.53%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.7849	78.49%
CYP2C9 inhibition	-	0.8478	84.78%
CYP2C19 inhibition	-	0.8748	87.48%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.9403	94.03%
CYP2C8 inhibition	-	0.9651	96.51%
CYP inhibitory promiscuity	-	0.8943	89.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6511	65.11%
Carcinogenicity (trinary)	Non-required	0.7124	71.24%
Eye corrosion	-	0.7801	78.01%
Eye irritation	-	0.9375	93.75%
Skin irritation	-	0.5265	52.65%
Skin corrosion	-	0.5992	59.92%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7481	74.81%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7454	74.54%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8137	81.37%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5102	51.02%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.7797	77.97%
Androgen receptor binding	-	0.6818	68.18%
Thyroid receptor binding	+	0.5569	55.69%
Glucocorticoid receptor binding	-	0.5196	51.96%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6663	66.63%
Honey bee toxicity	-	0.8853	88.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.4142	41.42%

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	94.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.42%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.14%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.06%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588488
• LOTUS: LTS0260235
• wikiData: Q105145677