[(8R,9S,10S)-5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate

Details

• Internal ID: 81b4765f-fa46-43bb-b80c-aa79b360657a
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10S)-5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• InChI: InChI=1S/C29H32O8/c1-15-12-18-13-20(30)25(33-3)27(35-5)22(18)23-19(14-21(31)26(34-4)28(23)36-6)24(16(15)2)37-29(32)17-10-8-7-9-11-17/h7-11,13-16,24,30-31H,12H2,1-6H3/t15-,16-,24+/m0/s1
• InChI Key: FFCJLQURVSDVKP-CCHLGUQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₈
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20971797 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.5801	58.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6970	69.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8760	87.60%
OATP1B3 inhibitior	+	0.8693	86.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9408	94.08%
P-glycoprotein inhibitior	+	0.8889	88.89%
P-glycoprotein substrate	-	0.7412	74.12%
CYP3A4 substrate	+	0.6126	61.26%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.8968	89.68%
CYP2C9 inhibition	-	0.8314	83.14%
CYP2C19 inhibition	-	0.8606	86.06%
CYP2D6 inhibition	-	0.7851	78.51%
CYP1A2 inhibition	+	0.8120	81.20%
CYP2C8 inhibition	+	0.7010	70.10%
CYP inhibitory promiscuity	-	0.7472	74.72%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8920	89.20%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8278	82.78%
Skin irritation	-	0.6700	67.00%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7144	71.44%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	-	0.9161	91.61%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9306	93.06%
Acute Oral Toxicity (c)	II	0.4281	42.81%
Estrogen receptor binding	+	0.8106	81.06%
Androgen receptor binding	+	0.6779	67.79%
Thyroid receptor binding	+	0.6652	66.52%
Glucocorticoid receptor binding	+	0.8562	85.62%
Aromatase binding	-	0.4926	49.26%
PPAR gamma	+	0.7307	73.07%
Honey bee toxicity	-	0.8730	87.30%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9955	99.55%

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	96.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.07%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	95.48%	91.49%
CHEMBL2535	P11166	Glucose transporter	95.07%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.86%	91.79%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.03%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	89.30%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	89.06%	91.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.42%	99.23%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.15%	91.19%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 46832522
• LOTUS: LTS0156838
• wikiData: Q105245160