Neolinderatone

Details

• Internal ID: 49406eca-60e8-41ae-a62c-7a1c9f5db836
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: 5,7-dihydroxy-6,8-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=CC(C(CC1)C(C)C)C2=C(C(=C3C(=C2O)C(=O)CC(O3)C4=CC=CC=C4)C5C=C(CCC5C(C)C)C)O
• SMILES (Isomeric): CC1=CC(C(CC1)C(C)C)C2=C(C(=C3C(=C2O)C(=O)CC(O3)C4=CC=CC=C4)C5C=C(CCC5C(C)C)C)O
• InChI: InChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3
• InChI Key: CVKXAEQFTCAGJZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₄
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32395988 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 9.00
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• LMPK12140211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	-	0.6199	61.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7194	71.94%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9372	93.72%
P-glycoprotein inhibitior	+	0.8606	86.06%
P-glycoprotein substrate	-	0.7510	75.10%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	+	0.7004	70.04%
CYP2C9 inhibition	+	0.6680	66.80%
CYP2C19 inhibition	+	0.7022	70.22%
CYP2D6 inhibition	-	0.7286	72.86%
CYP1A2 inhibition	+	0.8949	89.49%
CYP2C8 inhibition	+	0.4865	48.65%
CYP inhibitory promiscuity	+	0.8089	80.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6659	66.59%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8908	89.08%
Skin irritation	-	0.6957	69.57%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7370	73.70%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7528	75.28%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6989	69.89%
Acute Oral Toxicity (c)	III	0.4662	46.62%
Estrogen receptor binding	+	0.7609	76.09%
Androgen receptor binding	+	0.7536	75.36%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	+	0.8005	80.05%
Aromatase binding	+	0.5449	54.49%
PPAR gamma	+	0.8426	84.26%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	97.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.38%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.67%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.15%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.88%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.67%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.87%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.03%	85.14%

Plants that contains it

• Lindera umbellata

Cross-Links

• PubChem: 14376406
• LOTUS: LTS0033687
• wikiData: Q104970836