Phomadecalin A

Details

• Internal ID: 970e2492-515b-422a-b5cd-94e681f74b04
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aS,2R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-ol
• SMILES (Canonical): CC1CC=CC2=CC(C3(C(C12C)O3)C(=C)CO)O
• SMILES (Isomeric): C[C@H]1CC=CC2=C[C@H]([C@]3([C@@H]([C@]12C)O3)C(=C)CO)O
• InChI: InChI=1S/C15H20O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6-7,9,12-13,16-17H,2,5,8H2,1,3H3/t9-,12+,13+,14+,15-/m0/s1
• InChI Key: QINRUZADLMGSLB-BGJHODNPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL513546

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	+	0.5551	55.51%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4457	44.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8868	88.68%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.9412	94.12%
P-glycoprotein substrate	-	0.6218	62.18%
CYP3A4 substrate	+	0.5885	58.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7882	78.82%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.7550	75.50%
CYP2C19 inhibition	-	0.6964	69.64%
CYP2D6 inhibition	-	0.8576	85.76%
CYP1A2 inhibition	-	0.6398	63.98%
CYP2C8 inhibition	-	0.7716	77.16%
CYP inhibitory promiscuity	+	0.5254	52.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9508	95.08%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.8512	85.12%
Skin irritation	-	0.6669	66.69%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5566	55.66%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5180	51.80%
skin sensitisation	-	0.7141	71.41%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5356	53.56%
Acute Oral Toxicity (c)	III	0.4311	43.11%
Estrogen receptor binding	-	0.5677	56.77%
Androgen receptor binding	-	0.5153	51.53%
Thyroid receptor binding	+	0.5544	55.44%
Glucocorticoid receptor binding	+	0.6047	60.47%
Aromatase binding	+	0.5665	56.65%
PPAR gamma	-	0.6466	64.66%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9509	95.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.68%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10083350
• LOTUS: LTS0136411
• wikiData: Q77374993