Ganodernoid A

Details

• Internal ID: 67a4838a-049d-4264-bace-62f791358d06
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S)-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• InChI: InChI=1S/C25H32O6/c1-12(21(30)31)13-9-18(29)25(6)20-14(26)10-16-22(2,3)17(28)7-8-23(16,4)19(20)15(27)11-24(13,25)5/h12-13,16H,7-11H2,1-6H3,(H,30,31)/t12-,13+,16-,23-,24+,25-/m0/s1
• InChI Key: UAFWFNZQRZDPMO-FXJQOORKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₆
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21988874 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Ganodernoid A
• BDBM50113277

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5379	53.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8660	86.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	-	0.2142	21.42%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7480	74.80%
P-glycoprotein inhibitior	-	0.5312	53.12%
P-glycoprotein substrate	-	0.7947	79.47%
CYP3A4 substrate	+	0.5875	58.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9018	90.18%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.9155	91.55%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.7066	70.66%
CYP2C8 inhibition	-	0.7132	71.32%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.9955	99.55%
Eye irritation	-	0.9211	92.11%
Skin irritation	+	0.7449	74.49%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4273	42.73%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	-	0.5864	58.64%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8236	82.36%
Acute Oral Toxicity (c)	III	0.8101	81.01%
Estrogen receptor binding	+	0.6307	63.07%
Androgen receptor binding	+	0.6259	62.59%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	+	0.7315	73.15%
Aromatase binding	+	0.6209	62.09%
PPAR gamma	+	0.6557	65.57%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	93.61%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.46%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.59%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.31%	85.30%
CHEMBL2996	Q05655	Protein kinase C delta	85.86%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	83.44%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.81%	85.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.54%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.87%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122184972
• LOTUS: LTS0264743
• wikiData: Q77494533