(3,4,5,14,15,16-Hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate

Details

• Internal ID: fa2729a3-65e7-456e-9f0d-fbb4d41d574d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
• InChI: InChI=1S/C29H38O8/c1-11-15(2)29(30)37-24-17(4)16(3)12-18-13-20(31-5)25(33-7)27(35-9)22(18)23-19(24)14-21(32-6)26(34-8)28(23)36-10/h11,13-14,16-17,24H,12H2,1-10H3
• InChI Key: MFLFLDKDHOXGHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₈
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.25666817 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.78
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7709	77.09%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5956	59.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9786	97.86%
P-glycoprotein inhibitior	+	0.8955	89.55%
P-glycoprotein substrate	-	0.6855	68.55%
CYP3A4 substrate	+	0.6266	62.66%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6003	60.03%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	+	0.8333	83.33%
CYP2C8 inhibition	+	0.5268	52.68%
CYP inhibitory promiscuity	+	0.6958	69.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.5509	55.09%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8447	84.47%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9853	98.53%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7467	74.67%
Micronuclear	-	0.5182	51.82%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7984	79.84%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8108	81.08%
Acute Oral Toxicity (c)	III	0.3760	37.60%
Estrogen receptor binding	+	0.8633	86.33%
Androgen receptor binding	+	0.5779	57.79%
Thyroid receptor binding	+	0.6934	69.34%
Glucocorticoid receptor binding	+	0.8532	85.32%
Aromatase binding	-	0.5756	57.56%
PPAR gamma	+	0.6884	68.84%
Honey bee toxicity	-	0.7163	71.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	95.57%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.06%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.57%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.71%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.85%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL2056	P21728	Dopamine D1 receptor	83.47%	91.00%

Plants that contains it

• Kadsura oblongifolia

Cross-Links

• PubChem: 75952090
• LOTUS: LTS0009704
• wikiData: Q105162816