albaspidin P-P

Details

• Internal ID: 7856dddd-241e-40e6-b2c9-e7dbb745b837
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: 4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCC(=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): CCC(=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/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h26-29H,7-9H2,1-6H3
• InChI Key: OSNBXNLYRFGLMG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• CHEMBL484218
• SCHEMBL30212094

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.6176	61.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8272	82.72%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4570	45.70%
P-glycoprotein inhibitior	-	0.6575	65.75%
P-glycoprotein substrate	-	0.9308	93.08%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.6886	68.86%
CYP2C9 inhibition	-	0.6619	66.19%
CYP2C19 inhibition	-	0.6086	60.86%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	-	0.9019	90.19%
CYP2C8 inhibition	-	0.8690	86.90%
CYP inhibitory promiscuity	+	0.5286	52.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8366	83.66%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.5392	53.92%
Skin irritation	-	0.6835	68.35%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5434	54.34%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.5252	52.52%
Estrogen receptor binding	+	0.7908	79.08%
Androgen receptor binding	-	0.5633	56.33%
Thyroid receptor binding	+	0.5713	57.13%
Glucocorticoid receptor binding	+	0.7209	72.09%
Aromatase binding	+	0.5817	58.17%
PPAR gamma	+	0.7641	76.41%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9598	95.98%

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	92.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.59%	83.82%

Plants that contains it

• Dryopteris villarii
• Hypericum drummondii

Cross-Links

• PubChem: 14378645
• LOTUS: LTS0168057
• wikiData: Q104394211