Albaspidin PB

Details

• Internal ID: 055b517d-a4ca-4d73-8d89-bbd63b4e1b78
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: 4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O
• InChI: InChI=1S/C24H30O8/c1-7-9-14(26)16-18(28)12(20(30)24(5,6)22(16)32)10-11-17(27)15(13(25)8-2)21(31)23(3,4)19(11)29/h27-30H,7-10H2,1-6H3
• InChI Key: SUGHISOBFNFNDR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9669	96.69%
Caco-2	-	0.5612	56.12%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8150	81.50%
OATP2B1 inhibitior	-	0.5725	57.25%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6036	60.36%
P-glycoprotein inhibitior	-	0.6547	65.47%
P-glycoprotein substrate	-	0.8461	84.61%
CYP3A4 substrate	+	0.5103	51.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.6033	60.33%
CYP2C9 inhibition	-	0.6784	67.84%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	-	0.9107	91.07%
CYP2C8 inhibition	-	0.7911	79.11%
CYP inhibitory promiscuity	-	0.5684	56.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8966	89.66%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.5061	50.61%
Skin irritation	-	0.6383	63.83%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7383	73.83%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5372	53.72%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5854	58.54%
Acute Oral Toxicity (c)	III	0.5386	53.86%
Estrogen receptor binding	+	0.7869	78.69%
Androgen receptor binding	-	0.6254	62.54%
Thyroid receptor binding	+	0.5954	59.54%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.5970	59.70%
PPAR gamma	+	0.7151	71.51%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9690	96.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.29%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%

Plants that contains it

• Dryopteris villarii

Cross-Links

• PubChem: 25096732
• LOTUS: LTS0113636
• wikiData: Q105260901