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Excoecarianin

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 d8104b44-94ee-4de6-95eb-9fbcb7b50401
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,21S,22R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[[(11R,13S,14R,23R,25S,31R,32S)-3,4,19,20,24,24,25,36,37,38-decahydroxy-8,16,26,29,34-pentaoxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,12,15,30,33,40-hexaoxaoctacyclo[33.3.1.121,25.02,7.011,31.014,32.017,22.023,28]tetraconta-1(39),2,4,6,17,19,21,27,35,37-decaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=C(C(=C(C(=C8)C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C2C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=C(C(=C(C(=C8)C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@@H]2C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C82H56O53/c83-27-1-16(2-28(84)48(27)96)69(109)127-62-38-14-122-72(112)20-8-33(89)51(99)57(105)42(20)43-21(9-34(90)52(100)58(43)106)74(114)129-65(62)68(80(125-38)134-71(111)18-5-31(87)50(98)32(88)6-18)132-78(118)26-11-35(91)53(101)60(108)61(26)124-37-12-23-41(56(104)55(37)103)19-7-25(47(95)59(107)46(19)94)77(117)130-66-63-39(15-123-73(23)113)126-79(133-70(110)17-3-29(85)49(97)30(86)4-17)67(66)131-75(115)22-10-36(92)54(102)64-44(22)45-24(76(116)128-63)13-40(93)82(121,135-64)81(45,119)120/h1-13,38-39,45,62-63,65-68,79-80,83-92,94-108,119-121H,14-15H2/t38?,39-,45+,62?,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1
InChI Key JJMRKVLBKOCIOU-XCWBZALMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H56O53
Molecular Weight 1889.30 g/mol
Exact Mass 1888.1686766 g/mol
Topological Polar Surface Area (TPSA) 883.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 53
H-Bond Donor 28
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Excoecarianin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6927 69.27%
Caco-2 - 0.8552 85.52%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6594 65.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7597 75.97%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9318 93.18%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7757 77.57%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.6367 63.67%
CYP2C19 inhibition - 0.5354 53.54%
CYP2D6 inhibition - 0.8436 84.36%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.8424 84.24%
CYP inhibitory promiscuity - 0.7866 78.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6099 60.99%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7597 75.97%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7298 72.98%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7998 79.98%
Acute Oral Toxicity (c) III 0.4792 47.92%
Estrogen receptor binding + 0.6663 66.63%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.6781 67.81%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.7518 75.18%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.75% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.41% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 96.26% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.45% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.90% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.41% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.48% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.40% 99.15%
CHEMBL2581 P07339 Cathepsin D 90.13% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.55% 96.38%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.58% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.30% 96.00%
CHEMBL2535 P11166 Glucose transporter 87.55% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.57% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.05% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.19% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.08% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.10% 100.00%
CHEMBL3194 P02766 Transthyretin 83.04% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.39% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.06% 95.78%
CHEMBL4530 P00488 Coagulation factor XIII 81.61% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL3180 O00748 Carboxylesterase 2 81.04% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.10% 96.21%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.02% 80.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Euphorbia humifusa
Euphorbia maculata
Excoecaria kawakamii

Cross-Links

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PubChem 49774003
LOTUS LTS0014960
wikiData Q104403233