12-Methyl-8-[2-[12-methyl-4-(4-methylpent-3-enyl)-10,11-dioxo-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaen-8-yl]ethyl]-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

Details

• Internal ID: 9bd3aa61-bd7a-4482-bba0-f878867a2135
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 12-methyl-8-[2-[12-methyl-4-(4-methylpent-3-enyl)-10,11-dioxo-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaen-8-yl]ethyl]-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
• InChI: InChI=1S/C40H38O6/c1-21(2)9-7-11-27-19-45-39-23(5)35(41)37(43)31-25(15-17-29(27)33(31)39)13-14-26-16-18-30-28(12-8-10-22(3)4)20-46-40-24(6)36(42)38(44)32(26)34(30)40/h9-10,15-20H,7-8,11-14H2,1-6H3
• InChI Key: IGGFMWWTPVUHDT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈O₆
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.26683893 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 8.70
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.7600	76.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9767	97.67%
P-glycoprotein inhibitior	+	0.9224	92.24%
P-glycoprotein substrate	-	0.7886	78.86%
CYP3A4 substrate	+	0.5455	54.55%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	+	0.6615	66.15%
CYP2C19 inhibition	-	0.5155	51.55%
CYP2D6 inhibition	-	0.7716	77.16%
CYP1A2 inhibition	+	0.7483	74.83%
CYP2C8 inhibition	-	0.7272	72.72%
CYP inhibitory promiscuity	+	0.6201	62.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.6764	67.64%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9216	92.16%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6523	65.23%
Acute Oral Toxicity (c)	III	0.6882	68.82%
Estrogen receptor binding	+	0.8312	83.12%
Androgen receptor binding	+	0.7418	74.18%
Thyroid receptor binding	+	0.5402	54.02%
Glucocorticoid receptor binding	+	0.8417	84.17%
Aromatase binding	+	0.5404	54.04%
PPAR gamma	+	0.7012	70.12%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.91%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.66%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.02%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.11%	90.71%

Plants that contains it

• Capraria biflora

Cross-Links

• PubChem: 162966773
• LOTUS: LTS0231993
• wikiData: Q105112585