Alnusiin

Details

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Internal ID 0ac543c5-e41a-446c-8c2d-26b90c48f14a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-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(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H](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(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1
InChI Key OAZHOQDMOPZBMN-RBKPYHMISA-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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78836-99-4
CHEBI:2606
DTXSID701000072
Q4734066
(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone

2D Structure

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2D Structure of Alnusiin

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 - 0.8837 88.37%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior - 0.5647 56.47%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8756 87.56%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.5357 53.57%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8566 85.66%
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 + 0.6329 63.29%
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 - 0.8868 88.68%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.6036 60.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7322 73.22%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8969 89.69%
Acute Oral Toxicity (c) III 0.3250 32.50%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7153 71.53%
Thyroid receptor binding + 0.5176 51.76%
Glucocorticoid receptor binding + 0.5881 58.81%
Aromatase binding + 0.5295 52.95%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.58% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.26% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.66% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.57% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.58% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.87% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 86.49% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.95% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.23% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.99% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.95% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%

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
Rosa roxburghii

Cross-Links

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PubChem 5281709
LOTUS LTS0023045
wikiData Q4734066