Pteridic acid D

Details

• Internal ID: 6016e26d-bab4-4116-b93e-e235a605ef9b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
• InChI: InChI=1S/C18H30O6/c1-9(6-7-15(20)21)17-11(3)16(22)12(4)18(24-17)8-14(19)10(2)13(5)23-18/h6-7,9-14,16-17,19,22H,8H2,1-5H3,(H,20,21)/b7-6+/t9-,10+,11-,12-,13+,14+,16+,17-,18-/m0/s1
• InChI Key: LLALUPXXNUSSKT-DBVHRIDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₆
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.20423867 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8462	84.62%
Caco-2	-	0.5647	56.47%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6249	62.49%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7817	78.17%
P-glycoprotein inhibitior	-	0.8274	82.74%
P-glycoprotein substrate	-	0.7246	72.46%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.8372	83.72%
CYP2C9 inhibition	-	0.9510	95.10%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	-	0.8951	89.51%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.4672	46.72%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9851	98.51%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5851	58.51%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5586	55.86%
skin sensitisation	-	0.8169	81.69%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7371	73.71%
Acute Oral Toxicity (c)	III	0.4602	46.02%
Estrogen receptor binding	+	0.5667	56.67%
Androgen receptor binding	-	0.5842	58.42%
Thyroid receptor binding	+	0.6794	67.94%
Glucocorticoid receptor binding	+	0.6105	61.05%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5200	52.00%
Honey bee toxicity	-	0.8249	82.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7386	73.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.90%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.38%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.50%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.03%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	88.57%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.20%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.64%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.14%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.18%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.95%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.39%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	80.50%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589466
• LOTUS: LTS0055139
• wikiData: Q105153392