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(1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid

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 4997faab-61c9-47fb-b96d-7c46f8d44ea4
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid
SMILES (Canonical) C1C2C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5C(=O)O3)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5C(=O)O3)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C41H26O27/c42-10-1-6-15(26(50)22(10)46)16-7(2-11(43)23(47)27(16)51)39(61)66-33-14(5-64-37(6)59)65-38(60)8-3-12(44)24(48)28(52)17(8)19-21-20(31(55)32(56)30(19)54)18-9(4-13(45)25(49)29(18)53)40(62)68-35(36(57)58)34(33)67-41(21)63/h1-4,14,33-35,42-56H,5H2,(H,57,58)/t14-,33-,34+,35-/m1/s1
InChI Key ICJUXTGGLYROIC-DFBSFWJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O27
Molecular Weight 950.60 g/mol
Exact Mass 950.06614555 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7996 79.96%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior + 0.5793 57.93%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9130 91.30%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8914 89.14%
P-glycoprotein inhibitior + 0.7332 73.32%
P-glycoprotein substrate - 0.7614 76.14%
CYP3A4 substrate + 0.5318 53.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8810 88.10%
CYP2C9 inhibition - 0.8198 81.98%
CYP2C19 inhibition - 0.9207 92.07%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8303 83.03%
CYP2C8 inhibition + 0.4597 45.97%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.6778 67.78%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8606 86.06%
Skin irritation - 0.6824 68.24%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8113 81.13%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7341 73.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6039 60.39%
Acute Oral Toxicity (c) IV 0.3901 39.01%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding - 0.5114 51.14%
Glucocorticoid receptor binding - 0.4719 47.19%
Aromatase binding - 0.6124 61.24%
PPAR gamma + 0.7063 70.63%
Honey bee toxicity - 0.8275 82.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9341 93.41%

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 98.82% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.54% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.96% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.27% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.76% 99.15%
CHEMBL2581 P07339 Cathepsin D 86.33% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.99% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.76% 99.17%
CHEMBL4530 P00488 Coagulation factor XIII 82.41% 96.00%
CHEMBL3194 P02766 Transthyretin 82.31% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.62% 93.03%

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.
Lagerstroemia speciosa
Punica granatum

Cross-Links

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PubChem 16142456
NPASS NPC300049