Poilaneic acid

Details

• Internal ID: 56a909ad-2d58-4748-afd3-5b50b76be8a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1Z,5E,8Z,10E,12R)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,8,10-tetraene-1-carboxylic acid
• SMILES (Canonical): CC1=CCC=C(C=CC(CCC(=CCC1)C(=O)O)C(C)C)C
• SMILES (Isomeric): C/C/1=C\C/C=C(\C=C\[C@H](CC/C(=C/CC1)/C(=O)O)C(C)C)/C
• InChI: InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7-8,10-12,15,18H,5-6,9,13-14H2,1-4H3,(H,21,22)/b12-11+,16-7+,17-8-,19-10-/t18-/m1/s1
• InChI Key: URNIZNROVUIVOM-SQJXKLOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.68
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• AKOS040734329

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8127	81.27%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5085	50.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.8014	80.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7524	75.24%
P-glycoprotein inhibitior	-	0.8645	86.45%
P-glycoprotein substrate	-	0.8327	83.27%
CYP3A4 substrate	-	0.5279	52.79%
CYP2C9 substrate	+	0.8176	81.76%
CYP2D6 substrate	-	0.9135	91.35%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.6530	65.30%
CYP2C19 inhibition	-	0.7601	76.01%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.8529	85.29%
CYP inhibitory promiscuity	-	0.8993	89.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	-	0.7203	72.03%
Eye irritation	-	0.8975	89.75%
Skin irritation	+	0.5330	53.30%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6457	64.57%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5310	53.10%
skin sensitisation	+	0.8060	80.60%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5802	58.02%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6149	61.49%
Acute Oral Toxicity (c)	III	0.5220	52.20%
Estrogen receptor binding	-	0.8030	80.30%
Androgen receptor binding	-	0.7137	71.37%
Thyroid receptor binding	+	0.5977	59.77%
Glucocorticoid receptor binding	-	0.4824	48.24%
Aromatase binding	-	0.6536	65.36%
PPAR gamma	+	0.7512	75.12%
Honey bee toxicity	-	0.9235	92.35%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	90.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.69%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.33%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.17%	91.11%

Plants that contains it

• Croton poilanei

Cross-Links

• PubChem: 162972726
• LOTUS: LTS0011865
• wikiData: Q105277874