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

Details

• Internal ID: 137a23ea-1a1d-42e5-8122-d4afe68d6a9f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
• SMILES (Canonical): CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC)OC
• SMILES (Isomeric): CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC)OC
• InChI: InChI=1S/C30H34O7/c1-17-13-20-15-22(32-3)26(34-5)28(36-7)24(20)25-21(14-18(17)2)16-23(33-4)27(35-6)29(25)37-30(31)19-11-9-8-10-12-19/h8-12,15-18H,13-14H2,1-7H3
• InChI Key: UJCNECGQPDWBSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₇
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.23045342 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8146	81.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6799	67.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9854	98.54%
P-glycoprotein inhibitior	+	0.9706	97.06%
P-glycoprotein substrate	-	0.8177	81.77%
CYP3A4 substrate	+	0.5403	54.03%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7614	76.14%
CYP3A4 inhibition	-	0.6390	63.90%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	+	0.8969	89.69%
CYP2C8 inhibition	+	0.6929	69.29%
CYP inhibitory promiscuity	-	0.7177	71.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8920	89.20%
Carcinogenicity (trinary)	Non-required	0.5359	53.59%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.7744	77.44%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8391	83.91%
Micronuclear	-	0.5908	59.08%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9006	90.06%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8752	87.52%
Acute Oral Toxicity (c)	III	0.4152	41.52%
Estrogen receptor binding	+	0.8029	80.29%
Androgen receptor binding	+	0.5498	54.98%
Thyroid receptor binding	+	0.6469	64.69%
Glucocorticoid receptor binding	+	0.8508	85.08%
Aromatase binding	-	0.5296	52.96%
PPAR gamma	+	0.7377	73.77%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5296	52.96%
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
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.37%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL2535	P11166	Glucose transporter	94.61%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.76%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.67%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.28%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.28%	90.00%
CHEMBL5028	O14672	ADAM10	81.62%	97.50%

Plants that contains it

• Schisandra neglecta

Cross-Links

• PubChem: 162890863
• LOTUS: LTS0262090
• wikiData: Q105273858