Astraeusin C

Details

• Internal ID: 3ac28a9d-107d-4e63-8002-8e75ae61f680
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2E,4E,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienal
• InChI: InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,26-,28-,29-,30+/m1/s1
• InChI Key: YWWKREGHNURJMN-ASMIHXIMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₂
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.349780706 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5205	52.05%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7667	76.67%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.7989	79.89%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	+	0.9468	94.68%
P-glycoprotein inhibitior	+	0.7189	71.89%
P-glycoprotein substrate	-	0.7043	70.43%
CYP3A4 substrate	+	0.6610	66.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8461	84.61%
CYP3A4 inhibition	-	0.9092	90.92%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.6684	66.84%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.6418	64.18%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4935	49.35%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9640	96.40%
Skin irritation	+	0.6905	69.05%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7508	75.08%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	+	0.5166	51.66%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.5509	55.09%
Acute Oral Toxicity (c)	III	0.8213	82.13%
Estrogen receptor binding	+	0.7749	77.49%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.7705	77.05%
Glucocorticoid receptor binding	+	0.7632	76.32%
Aromatase binding	+	0.7237	72.37%
PPAR gamma	+	0.6803	68.03%
Honey bee toxicity	-	0.7173	71.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.38%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.37%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.11%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.15%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.02%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584707
• LOTUS: LTS0221737
• wikiData: Q77374431