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Hirtellin B

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 60a9b234-0674-4509-8433-8804d9bdd05a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-34(90)51(99)57(105)43(21)45-23(77(117)127-65)11-36(92)53(101)59(45)107)125-81(133-73(113)19-5-31(87)49(97)32(88)6-19)69(67)131-79(119)25-13-38(94)55(103)61(109)63(25)124-40-14-26-64(62(110)56(40)104)123-39-8-20(7-33(89)50(39)98)74(114)134-82-70(132-80(26)120)68(130-72(112)18-3-29(85)48(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-35(91)52(100)58(106)44(22)46-24(78(118)128-66)12-37(93)54(102)60(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key UOUAIWRZGXIRCC-QHNYOMBNSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C82H56O52
Molecular Weight 1873.30 g/mol
Exact Mass 1872.1737620 g/mol
Topological Polar Surface Area (TPSA) 866.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 52
H-Bond Donor 28
Rotatable Bonds 10

Synonyms

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135404-48-7
CHEMBL1077254
DTXSID70159332
[hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 2-[decahydroxy-tetraoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoate

2D Structure

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2D Structure of Hirtellin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5561 55.61%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.7622 76.22%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9367 93.67%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.6677 66.77%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.8525 85.25%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7720 77.20%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8131 81.31%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6712 67.12%
Androgen receptor binding + 0.7398 73.98%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.6279 62.79%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.7140 71.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8766 87.66%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.88% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.40% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.81% 95.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.35% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.22% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.47% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.42% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.64% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.35% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.96% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.41% 95.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.20% 83.57%
CHEMBL2581 P07339 Cathepsin D 87.44% 98.95%
CHEMBL3194 P02766 Transthyretin 86.83% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.72% 94.42%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.47% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 83.82% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 82.89% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.78% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.49% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.39% 89.34%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.81% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.20% 85.31%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.11% 96.21%

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.
Tamarix parviflora
Tamarix senegalensis

Cross-Links

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PubChem 16133926
NPASS NPC240200
ChEMBL CHEMBL1077254
LOTUS LTS0097685
wikiData Q83027636