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[3,5-Diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,4-diacetyloxy-5-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 55a3d8d1-7c0e-4736-8483-9ddde62eba79
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,4-diacetyloxy-5-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate
SMILES (Canonical) CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC2=CC(=C(C(=C2)OC(=O)C)OC3=CC(=C(C(=C3OC4=CC(=C(C(=C4)OC(=O)C)OC5=CC(=C(C(=C5OC6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC2=CC(=C(C(=C2)OC(=O)C)OC3=CC(=C(C(=C3OC4=CC(=C(C(=C4)OC(=O)C)OC5=CC(=C(C(=C5OC6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C78H66O42/c1-31(79)97-49-19-57(101-35(5)83)70(58(20-49)102-36(6)84)116-51-23-59(103-37(7)85)71(60(24-51)104-38(8)86)119-66-29-64(107-41(11)89)73(111-45(15)93)77(113-47(17)95)75(66)117-52-26-61(105-39(9)87)72(62(27-52)106-40(10)88)120-67-30-65(108-42(12)90)74(112-46(16)94)78(114-48(18)96)76(67)118-53-25-56(100-34(4)82)69(110-44(14)92)63(28-53)115-50-21-54(98-32(2)80)68(109-43(13)91)55(22-50)99-33(3)81/h19-30H,1-18H3
InChI Key VFSGDUYGVGATPQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C78H66O42
Molecular Weight 1675.30 g/mol
Exact Mass 1674.3028661 g/mol
Topological Polar Surface Area (TPSA) 529.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 11.10
H-Bond Acceptor 42
H-Bond Donor 0
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-Diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,4-diacetyloxy-5-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8827 88.27%
OATP2B1 inhibitior + 0.7118 71.18%
OATP1B1 inhibitior + 0.9076 90.76%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate - 0.8966 89.66%
CYP3A4 substrate - 0.5753 57.53%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.8264 82.64%
CYP2C9 inhibition - 0.8662 86.62%
CYP2C19 inhibition - 0.7550 75.50%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition + 0.8814 88.14%
CYP2C8 inhibition - 0.6890 68.90%
CYP inhibitory promiscuity - 0.5757 57.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7297 72.97%
Carcinogenicity (trinary) Non-required 0.5971 59.71%
Eye corrosion - 0.9699 96.99%
Eye irritation - 0.8940 89.40%
Skin irritation - 0.8724 87.24%
Skin corrosion - 0.9814 98.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7984 79.84%
Micronuclear + 0.5807 58.07%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation - 0.8985 89.85%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.5386 53.86%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.6665 66.65%
Acute Oral Toxicity (c) III 0.7509 75.09%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding + 0.6484 64.84%
Thyroid receptor binding + 0.6440 64.40%
Glucocorticoid receptor binding + 0.7151 71.51%
Aromatase binding + 0.6611 66.11%
PPAR gamma + 0.7241 72.41%
Honey bee toxicity - 0.7349 73.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9955 99.55%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 91.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.25% 95.56%
CHEMBL4208 P20618 Proteasome component C5 85.75% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.15% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.65% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.51% 94.73%
CHEMBL2581 P07339 Cathepsin D 83.10% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.74% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.69% 94.80%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.61% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163106285
LOTUS LTS0208578
wikiData Q105285558