Phomophyllin G

Details

• Internal ID: a54ad725-d129-41db-a472-54a8d88696dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• SMILES (Canonical): CC1=C2CCC2(C3C(C(C=C3C1=O)(C)C)O)C
• SMILES (Isomeric): CC1=C2CC[C@@]2([C@H]3[C@@H](C(C=C3C1=O)(C)C)O)C
• InChI: InChI=1S/C15H20O2/c1-8-10-5-6-15(10,4)11-9(12(8)16)7-14(2,3)13(11)17/h7,11,13,17H,5-6H2,1-4H3/t11-,13+,15+/m1/s1
• InChI Key: DVMVFVWJQBBCHF-ZLDLUXBVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4159804

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7670	76.70%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5667	56.67%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8733	87.33%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.9359	93.59%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.7767	77.67%
CYP2C19 inhibition	-	0.7033	70.33%
CYP2D6 inhibition	-	0.8679	86.79%
CYP1A2 inhibition	+	0.5128	51.28%
CYP2C8 inhibition	-	0.9485	94.85%
CYP inhibitory promiscuity	-	0.6675	66.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4825	48.25%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.5448	54.48%
Skin irritation	+	0.7487	74.87%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	-	0.5691	56.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5979	59.79%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6048	60.48%
skin sensitisation	+	0.6687	66.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.7806	78.06%
Estrogen receptor binding	-	0.6927	69.27%
Androgen receptor binding	+	0.5340	53.40%
Thyroid receptor binding	-	0.5282	52.82%
Glucocorticoid receptor binding	-	0.6660	66.60%
Aromatase binding	-	0.8649	86.49%
PPAR gamma	+	0.5476	54.76%
Honey bee toxicity	-	0.8739	87.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	93.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.35%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590003
• LOTUS: LTS0047063
• wikiData: Q104990220