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(11R,12S,29R,30R,32R)-4,5,6,17,18,19,22,23,24,30,38,39,45,46-tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone

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 834ae3a2-5a24-4ce0-abcd-36c768c118c8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (11R,12S,29R,30R,32R)-4,5,6,17,18,19,22,23,24,30,38,39,45,46-tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6OC7=C8C(=CC(=C7O)O)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O1)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6OC7=C8C(=CC(=C7O)O)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O1)O)O)O
InChI InChI=1S/C41H26O26/c42-12-1-7-18(27(52)22(12)47)19-8(2-13(43)23(48)28(19)53)38(57)67-35-34(66-37(7)56)31-17(62-41(35)60)6-61-36(55)9-3-15(45)26(51)33-20(9)21-10(39(58)65-33)4-16(46)25(50)32(21)63-30-11(40(59)64-31)5-14(44)24(49)29(30)54/h1-5,17,31,34-35,41-54,60H,6H2/t17-,31-,34+,35-,41-/m1/s1
InChI Key CRBXXKOLQPIQBF-PTSTUKISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O26
Molecular Weight 934.60 g/mol
Exact Mass 934.07123093 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11R,12S,29R,30R,32R)-4,5,6,17,18,19,22,23,24,30,38,39,45,46-tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5693 56.93%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7814 78.14%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate - 0.5126 51.26%
CYP3A4 substrate + 0.6418 64.18%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.5750 57.50%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8883 88.83%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5936 59.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8814 88.14%
Acute Oral Toxicity (c) III 0.3250 32.50%
Estrogen receptor binding + 0.8034 80.34%
Androgen receptor binding + 0.7162 71.62%
Thyroid receptor binding + 0.5445 54.45%
Glucocorticoid receptor binding + 0.5822 58.22%
Aromatase binding + 0.5647 56.47%
PPAR gamma + 0.7128 71.28%
Honey bee toxicity - 0.7179 71.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8783 87.83%

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 99.54% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.17% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.60% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.48% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.42% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.26% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.05% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 82.47% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 82.09% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.15% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.49% 91.71%
CHEMBL4530 P00488 Coagulation factor XIII 80.28% 96.00%

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.
Alnus sieboldiana

Cross-Links

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PubChem 10102336
LOTUS LTS0129197
wikiData Q104968437