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Woodrosin II

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 4aa78de5-c9c1-4d30-b88a-251390644d40
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37-(2-methylbutanoyloxy)-38-(2-methylpropanoyloxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4C(C(OC(C4OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC(=O)C(C)CC)OC6C(C(C(OC6O1)CO)O)O)CO)O)O)OC(=O)C(C)C)OC(=O)C(C)CC)CO)O)O
SMILES (Isomeric) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4C(C(OC(C4OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC(=O)C(C)CC)OC6C(C(C(OC6O1)CO)O)O)CO)O)O)OC(=O)C(C)C)OC(=O)C(C)CC)CO)O)O
InChI InChI=1S/C65H110O30/c1-11-15-21-24-36-25-22-19-17-16-18-20-23-26-41(69)88-53-45(73)42(70)37(27-66)84-62(53)81-30-40-50(90-59(79)33(8)13-3)52(91-57(77)31(5)6)48(76)61(87-40)93-51-44(72)39(29-68)86-65(94-54-46(74)43(71)38(28-67)85-64(54)83-36)56(51)95-63-55(92-60(80)34(9)14-4)47(75)49(35(10)82-63)89-58(78)32(7)12-2/h31-40,42-56,61-68,70-76H,11-30H2,1-10H3
InChI Key CYPSJGBZJZVRGM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H110O30
Molecular Weight 1371.50 g/mol
Exact Mass 1370.70819209 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 30
H-Bond Donor 10
Rotatable Bonds 20

Synonyms

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156057-52-2
[6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37-(2-methylbutanoyloxy)-38-(2-methylpropanoyloxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate
Jalapinolic acid 11-O-D-glucopyranosyl-1-6-O-(3-isobutyryl-4-O-2-methylbutyryl)glucopyranosyl-1-3-O-((2,4-di-O-2-methylbutyryl)rhamnopyranosyl-1-2)-O-glucopyranosyl-1-2-glucopyranoside intramolecular 1,2'''''-ester
Hexadecanoic acid, 11-((O-6-deoxy-2,4-bis-O-((S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-(O-beta-D-glucopyranosyl-(1-6)-4-O-((S)-2-methyl-1-oxobutyl)-3-O-(2-methyl-1-oxopropyl)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy)-, intramol. 1-2''''-ester, (S)-

2D Structure

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2D Structure of Woodrosin II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6556 65.56%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8355 83.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8023 80.23%
OATP1B3 inhibitior + 0.8435 84.35%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.7218 72.18%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.7422 74.22%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.8901 89.01%
CYP2C8 inhibition + 0.7013 70.13%
CYP inhibitory promiscuity - 0.9762 97.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7187 71.87%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.8176 81.76%
Skin corrosion - 0.9616 96.16%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7511 75.11%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.9366 93.66%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9104 91.04%
Acute Oral Toxicity (c) III 0.6224 62.24%
Estrogen receptor binding + 0.8347 83.47%
Androgen receptor binding + 0.6539 65.39%
Thyroid receptor binding + 0.5762 57.62%
Glucocorticoid receptor binding + 0.7563 75.63%
Aromatase binding + 0.5579 55.79%
PPAR gamma + 0.7749 77.49%
Honey bee toxicity - 0.7246 72.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5326 53.26%
Fish aquatic toxicity + 0.9343 93.43%

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
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.08% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.89% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.74% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.32% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.16% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.12% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.86% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.21% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.11% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.08% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 91.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.63% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.82% 92.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.74% 97.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.57% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.47% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.26% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.20% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.43% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.60% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.69% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.68% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.13% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 86.00% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.45% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 85.11% 95.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.91% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.20% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.71% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.24% 83.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.72% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.51% 96.61%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.50% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 81.42% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.50% 96.90%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.45% 92.32%

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.
Ipomoea mauritiana

Cross-Links

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PubChem 3081906
LOTUS LTS0042156
wikiData Q104972471