(+)-Lingzhiol

Details

• Internal ID: 9f9eb695-e932-469c-9d10-1b94692fe568
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,10R,14S)-3,6,14-trihydroxy-12-oxatetracyclo[8.3.3.01,10.02,7]hexadeca-2,4,6-triene-8,11-dione
• InChI: InChI=1S/C15H14O6/c16-7-1-2-8(17)12-11(7)9(18)5-14-4-3-10(19)15(12,14)6-21-13(14)20/h1-2,10,16-17,19H,3-6H2/t10-,14-,15+/m0/s1
• InChI Key: LPZURWPKEZGETF-NZVBXONLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• (+)-Lingzhiol
• BDBM50591612

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.8031	80.31%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8848	88.48%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8042	80.42%
BSEP inhibitior	-	0.9356	93.56%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.7942	79.42%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.5913	59.13%
CYP2D6 substrate	-	0.8318	83.18%
CYP3A4 inhibition	-	0.9005	90.05%
CYP2C9 inhibition	-	0.7761	77.61%
CYP2C19 inhibition	-	0.7149	71.49%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	-	0.7971	79.71%
CYP2C8 inhibition	-	0.8566	85.66%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5217	52.17%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.7573	75.73%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8746	87.46%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6856	68.56%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	+	0.7550	75.50%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	-	0.6118	61.18%
Glucocorticoid receptor binding	+	0.6978	69.78%
Aromatase binding	-	0.6894	68.94%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9413	94.13%

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	97.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.47%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.50%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.18%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.97%	93.04%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.89%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.18%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.00%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.70%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132542811
• LOTUS: LTS0177599
• wikiData: Q105155446