7-Hydroxypetasol

Details

• Internal ID: dcd49a4f-a83f-4a46-87d9-307135f9c28c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
• InChI: InChI=1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3
• InChI Key: SFNQVDIXXKZSCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• orb1990819
• BS-1227
• T126079

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6639	66.39%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7796	77.96%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.8180	81.80%
P-glycoprotein inhibitior	-	0.9576	95.76%
P-glycoprotein substrate	-	0.7033	70.33%
CYP3A4 substrate	+	0.6321	63.21%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.7375	73.75%
CYP2C9 inhibition	-	0.8652	86.52%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.8785	87.85%
CYP2C8 inhibition	-	0.9282	92.82%
CYP inhibitory promiscuity	-	0.9122	91.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5646	56.46%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9347	93.47%
Skin irritation	+	0.6190	61.90%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6497	64.97%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	-	0.6185	61.85%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4596	45.96%
Acute Oral Toxicity (c)	III	0.6846	68.46%
Estrogen receptor binding	-	0.7600	76.00%
Androgen receptor binding	+	0.6357	63.57%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	-	0.5160	51.60%
Aromatase binding	-	0.5713	57.13%
PPAR gamma	-	0.7670	76.70%
Honey bee toxicity	-	0.8494	84.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.23%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	93.46%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.11%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.24%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL1871	P10275	Androgen Receptor	88.86%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.10%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.95%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.09%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.83%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.64%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14543485
• LOTUS: LTS0036376
• wikiData: Q105251892