Amooranin

Details

• Internal ID: b97b4957-4cd4-4fd2-948c-68046ff22653
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• InChI: InChI=1S/C30H46O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1
• InChI Key: SEOWASFHYNYGBU-RHXAIUOTSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.41
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL4150780
• (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.5656	56.56%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9256	92.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7896	78.96%
OATP1B3 inhibitior	-	0.4413	44.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5703	57.03%
BSEP inhibitior	+	0.9461	94.61%
P-glycoprotein inhibitior	-	0.6785	67.85%
P-glycoprotein substrate	-	0.8259	82.59%
CYP3A4 substrate	+	0.6266	62.66%
CYP2C9 substrate	-	0.8198	81.98%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.7193	71.93%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.9483	94.83%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8832	88.32%
CYP2C8 inhibition	+	0.4501	45.01%
CYP inhibitory promiscuity	-	0.8695	86.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.5432	54.32%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5559	55.59%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.7735	77.35%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4708	47.08%
Acute Oral Toxicity (c)	III	0.8133	81.33%
Estrogen receptor binding	+	0.7738	77.38%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	+	0.6462	64.62%
Glucocorticoid receptor binding	+	0.8203	82.03%
Aromatase binding	+	0.6950	69.50%
PPAR gamma	+	0.6799	67.99%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.73%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.00%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.07%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.59%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 11503749
• LOTUS: LTS0151143
• wikiData: Q105251404