Linderaspirone A

Details

• Internal ID: bbd1a4db-d755-4352-871e-c69044df0bcb
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (6R,7E,14R,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.49.35]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone
• InChI: InChI=1S/C34H32O10/c1-39-23-17-21(19-13-9-7-10-14-19)34(31(37)27(43-5)28(44-6)32(34)38)24(40-2)18-22(20-15-11-8-12-16-20)33(23)29(35)25(41-3)26(42-4)30(33)36/h7-18,21-22H,1-6H3/b23-17+,24-18+/t21-,22-/m1/s1
• InChI Key: OASRMBZSJNAYKB-PEFZSZSLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₂O₁₀
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.19954721 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 1235126-46-1
• Dispiro[4.3.4.3]hexadeca-2,6,11,14-tetraene-1,4,10,13-tetrone, 2,3,6,11,12,14-hexamethoxy-8,16-diphenyl-, (8R,16R)-rel-
• (6R,7E,14R,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.49.35]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone
• HY-N3380
• rel-(8R,16R)-2,3,6,11,12,14-Hexamethoxy-8,16-diphenyldispiro[4.3.4.3]hexadeca-2,6,11,14-tetraene-1,4,10,13-tetrone
• DA-54936
• FS-10252
• CS-0024053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.6284	62.84%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7686	76.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9321	93.21%
P-glycoprotein inhibitior	+	0.8963	89.63%
P-glycoprotein substrate	-	0.9523	95.23%
CYP3A4 substrate	-	0.5486	54.86%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.7849	78.49%
CYP3A4 inhibition	+	0.7731	77.31%
CYP2C9 inhibition	-	0.8000	80.00%
CYP2C19 inhibition	-	0.7328	73.28%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.6413	64.13%
CYP2C8 inhibition	-	0.7670	76.70%
CYP inhibitory promiscuity	+	0.6672	66.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9095	90.95%
Carcinogenicity (trinary)	Non-required	0.3655	36.55%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7882	78.82%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7192	71.92%
Micronuclear	+	0.5574	55.74%
Hepatotoxicity	+	0.6964	69.64%
skin sensitisation	-	0.7692	76.92%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7551	75.51%
Acute Oral Toxicity (c)	III	0.4275	42.75%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.7325	73.25%
Thyroid receptor binding	+	0.6305	63.05%
Glucocorticoid receptor binding	+	0.7644	76.44%
Aromatase binding	-	0.5669	56.69%
PPAR gamma	+	0.7310	73.10%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.86%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.90%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.77%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.80%	90.17%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 46867458
• NPASS: NPC34395