Phellinene acid B

Details

• Internal ID: d095679e-08d9-4fa8-a1c7-dfd0d7265a6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(1S,4S)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
• SMILES (Canonical): CC(CCC1C(=C)CC(CC1(C)C)O)CC(=O)O
• SMILES (Isomeric): CC(CC[C@@H]1C(=C)C[C@H](CC1(C)C)O)CC(=O)O
• InChI: InChI=1S/C15H26O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h10,12-13,16H,2,5-9H2,1,3-4H3,(H,17,18)/t10?,12-,13-/m1/s1
• InChI Key: YPPJUADKLHXSSV-SKVSWLLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.5455	54.55%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8226	82.26%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9009	90.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9101	91.01%
P-glycoprotein inhibitior	-	0.8784	87.84%
P-glycoprotein substrate	-	0.6787	67.87%
CYP3A4 substrate	+	0.5246	52.46%
CYP2C9 substrate	-	0.6226	62.26%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.7350	73.50%
CYP2C9 inhibition	-	0.8652	86.52%
CYP2C19 inhibition	-	0.8518	85.18%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.8881	88.81%
CYP2C8 inhibition	-	0.9457	94.57%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.6473	64.73%
Skin irritation	+	0.6153	61.53%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7252	72.52%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.7089	70.89%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4865	48.65%
Acute Oral Toxicity (c)	III	0.6944	69.44%
Estrogen receptor binding	-	0.6435	64.35%
Androgen receptor binding	-	0.5973	59.73%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.6052	60.52%
Aromatase binding	-	0.5075	50.75%
PPAR gamma	-	0.7775	77.75%
Honey bee toxicity	-	0.8516	85.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
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
CHEMBL221	P23219	Cyclooxygenase-1	97.53%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL3776	Q14790	Caspase-8	84.37%	97.06%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584863
• LOTUS: LTS0227631
• wikiData: Q77377115