Phomophyllin H

Details

• Internal ID: 6e3cd15f-d1aa-4e1a-840e-10da578ad755
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,15+/m0/s1
• InChI Key: FLTXABKFGFSQRI-KIGUWFBYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

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	+	0.7301	73.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6364	63.64%
OATP2B1 inhibitior	-	0.8446	84.46%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8492	84.92%
P-glycoprotein inhibitior	-	0.9164	91.64%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	+	0.5374	53.74%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8138	81.38%
CYP2C9 inhibition	-	0.8836	88.36%
CYP2C19 inhibition	-	0.7535	75.35%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.8204	82.04%
CYP2C8 inhibition	-	0.9177	91.77%
CYP inhibitory promiscuity	-	0.8482	84.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9030	90.30%
Carcinogenicity (trinary)	Non-required	0.4952	49.52%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.5120	51.20%
Skin irritation	+	0.6835	68.35%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6614	66.14%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5442	54.42%
skin sensitisation	+	0.5643	56.43%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.7238	72.38%
Estrogen receptor binding	-	0.7057	70.57%
Androgen receptor binding	+	0.5214	52.14%
Thyroid receptor binding	-	0.5851	58.51%
Glucocorticoid receptor binding	-	0.5214	52.14%
Aromatase binding	-	0.7488	74.88%
PPAR gamma	-	0.6158	61.58%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.56%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.86%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590004
• LOTUS: LTS0054762
• wikiData: Q104997499