Panutorulon A

Details

• Internal ID: e8e2daf3-66d3-410e-980d-89b51eb49de5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,5R,8R,8aS)-8-hydroxy-5-(1-hydroxypropan-2-yl)-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1=CC2C(CCC(C2CC1=O)(C)O)C(C)CO
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1=O)(C)O)C(C)CO
• InChI: InChI=1S/C15H24O3/c1-9-6-12-11(10(2)8-16)4-5-15(3,18)13(12)7-14(9)17/h6,10-13,16,18H,4-5,7-8H2,1-3H3/t10?,11-,12-,13-,15+/m0/s1
• InChI Key: AUAYNTTZEATGKB-IYKQQMQXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8308	83.08%
Blood Brain Barrier	+	0.5135	51.35%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7864	78.64%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.7158	71.58%
BSEP inhibitior	-	0.8763	87.63%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.7713	77.13%
CYP3A4 substrate	+	0.5707	57.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.5090	50.90%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8965	89.65%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	-	0.9118	91.18%
CYP inhibitory promiscuity	-	0.8216	82.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.8781	87.81%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6616	66.16%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5636	56.36%
skin sensitisation	-	0.7491	74.91%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4516	45.16%
Acute Oral Toxicity (c)	III	0.7847	78.47%
Estrogen receptor binding	-	0.6613	66.13%
Androgen receptor binding	-	0.4878	48.78%
Thyroid receptor binding	+	0.5698	56.98%
Glucocorticoid receptor binding	+	0.5759	57.59%
Aromatase binding	-	0.7188	71.88%
PPAR gamma	-	0.6533	65.33%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	95.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.00%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	94.66%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.75%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.23%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.64%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	80.17%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591706
• LOTUS: LTS0211321
• wikiData: Q104918809