Austalide V

Details

• Internal ID: f871f810-b892-4ea0-987c-9cbdcc5079e7
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols
• IUPAC Name: (1S,13R,14S,19R)-10-hydroxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
• SMILES (Canonical): CC1=C2COC(=O)C2=C(C3=C1OC4(CCC5C(C(=O)CCC5(C4C3)C)(C)C)C)O
• SMILES (Isomeric): CC1=C2COC(=O)C2=C(C3=C1O[C@]4(CC[C@@H]5[C@@]([C@H]4C3)(CCC(=O)C5(C)C)C)C)O
• InChI: InChI=1S/C24H30O5/c1-12-14-11-28-21(27)18(14)19(26)13-10-16-23(4)8-7-17(25)22(2,3)15(23)6-9-24(16,5)29-20(12)13/h15-16,26H,6-11H2,1-5H3/t15-,16+,23-,24-/m0/s1
• InChI Key: IRHNVLPQCCHRLJ-UYADZXDASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4540771

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.5857	58.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9035	90.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.7928	79.28%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5364	53.64%
BSEP inhibitior	+	0.8707	87.07%
P-glycoprotein inhibitior	-	0.4722	47.22%
P-glycoprotein substrate	-	0.7448	74.48%
CYP3A4 substrate	+	0.6598	65.98%
CYP2C9 substrate	+	0.6101	61.01%
CYP2D6 substrate	-	0.8451	84.51%
CYP3A4 inhibition	-	0.7788	77.88%
CYP2C9 inhibition	-	0.6659	66.59%
CYP2C19 inhibition	-	0.7797	77.97%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.5728	57.28%
CYP2C8 inhibition	+	0.5466	54.66%
CYP inhibitory promiscuity	-	0.9506	95.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.6210	62.10%
Skin irritation	-	0.7521	75.21%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.5828	58.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4028	40.28%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5648	56.48%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	+	0.7943	79.43%
Androgen receptor binding	+	0.6554	65.54%
Thyroid receptor binding	+	0.6369	63.69%
Glucocorticoid receptor binding	+	0.8854	88.54%
Aromatase binding	+	0.7829	78.29%
PPAR gamma	+	0.7471	74.71%
Honey bee toxicity	-	0.8383	83.83%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	98.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.88%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.97%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	84.29%	98.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.55%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721299
• LOTUS: LTS0171739
• wikiData: Q105118847