Phomophyllin C

Details

• Internal ID: 56247136-5040-4f64-ba35-868d05c2ca48
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (6R,7aR,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• SMILES (Canonical): CC1=C2CCC2(C3CC(C=C3C1=O)(C)CO)C
• SMILES (Isomeric): CC1=C2CC[C@@]2([C@H]3C[C@@](C=C3C1=O)(C)CO)C
• InChI: InChI=1S/C15H20O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h6,12,16H,4-5,7-8H2,1-3H3/t12-,14-,15-/m0/s1
• InChI Key: OSGWBVRRDMORNR-QEJZJMRPSA-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: 2.10
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL4166611

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8127	81.27%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6158	61.58%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8857	88.57%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5092	50.92%
BSEP inhibitior	-	0.7728	77.28%
P-glycoprotein inhibitior	-	0.9607	96.07%
P-glycoprotein substrate	-	0.8910	89.10%
CYP3A4 substrate	+	0.5600	56.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.7121	71.21%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.7341	73.41%
CYP2C8 inhibition	-	0.9173	91.73%
CYP inhibitory promiscuity	-	0.8224	82.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5385	53.85%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.5360	53.60%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4660	46.60%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5203	52.03%
skin sensitisation	-	0.6092	60.92%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5576	55.76%
Acute Oral Toxicity (c)	III	0.6916	69.16%
Estrogen receptor binding	-	0.7457	74.57%
Androgen receptor binding	-	0.5269	52.69%
Thyroid receptor binding	-	0.4917	49.17%
Glucocorticoid receptor binding	-	0.5813	58.13%
Aromatase binding	-	0.7418	74.18%
PPAR gamma	-	0.6200	62.00%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.23%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.87%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.16%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589999
• LOTUS: LTS0152775
• wikiData: Q105198886