Phomophyllin I

Details

• Internal ID: 230f42f9-2386-4467-8be5-905e42517475
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one
• SMILES (Canonical): CC1C(=O)C2CC(CC2C3(C1(CC3)O)C)(C)C
• SMILES (Isomeric): C[C@H]1C(=O)[C@@H]2CC(C[C@@H]2[C@@]3([C@]1(CC3)O)C)(C)C
• InChI: InChI=1S/C15H24O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4)5-6-15(9,14)17/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,14+,15+/m0/s1
• InChI Key: YFIXPNVIFRNVFU-GLRJYAJPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.79
• 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	+	0.9973	99.73%
Caco-2	+	0.8374	83.74%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6504	65.04%
OATP2B1 inhibitior	-	0.8412	84.12%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8073	80.73%
P-glycoprotein inhibitior	-	0.9114	91.14%
P-glycoprotein substrate	-	0.9119	91.19%
CYP3A4 substrate	+	0.5487	54.87%
CYP2C9 substrate	-	0.8272	82.72%
CYP2D6 substrate	-	0.8035	80.35%
CYP3A4 inhibition	-	0.9089	90.89%
CYP2C9 inhibition	-	0.7378	73.78%
CYP2C19 inhibition	-	0.7977	79.77%
CYP2D6 inhibition	-	0.9686	96.86%
CYP1A2 inhibition	-	0.5636	56.36%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.6091	60.91%
Skin irritation	+	0.7293	72.93%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6348	63.48%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5231	52.31%
skin sensitisation	+	0.4858	48.58%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4519	45.19%
Acute Oral Toxicity (c)	III	0.6353	63.53%
Estrogen receptor binding	+	0.5448	54.48%
Androgen receptor binding	+	0.5524	55.24%
Thyroid receptor binding	-	0.4900	49.00%
Glucocorticoid receptor binding	-	0.5909	59.09%
Aromatase binding	-	0.5874	58.74%
PPAR gamma	-	0.6855	68.55%
Honey bee toxicity	-	0.8988	89.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9103	91.03%

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	97.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.15%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.50%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590005
• LOTUS: LTS0256355
• wikiData: Q105347610