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Woodrosin I

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 b83c795f-73e6-41f6-938f-2fa9c929c548
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis(2-methylbutanoyloxy)-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)CC)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)CC)OC(=O)C(C)CC)CO)O)O
InChI InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3
InChI Key MQNTUHJXSGSICT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C66H112O30
Molecular Weight 1385.60 g/mol
Exact Mass 1384.72384215 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 1.54
H-Bond Acceptor 30
H-Bond Donor 10
Rotatable Bonds 21

Synonyms

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156057-51-1
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)-3,4 bis-O-((S)-2-methyl-1-oxobutyl)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-2)-beta-D-glcopyranosyl)oxy)-, intramol. 1-2''''-ester, (S)-
AKOS040754425
(S)-Intramol. 1-2''''-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)-3,4-bis-D-((S)-2-methyl-1-oxobutyl)-beta-D-glopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy)hexadecanoate
Jalapinolic acid 11-O-glucopyranosyl-1-6-O-(3,4-di-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
[6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis(2-methylbutanoyloxy)-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
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)-3,4-bis-D-((S)-2-methyl-1-oxobutyl)-beta-D-glopyranosyl-(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 I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7458 74.58%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8021 80.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8028 80.28%
OATP1B3 inhibitior + 0.8585 85.85%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9006 90.06%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.7126 71.26%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.7512 75.12%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition - 0.8343 83.43%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.8878 88.78%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.9746 97.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7264 72.64%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.8025 80.25%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.9485 94.85%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9234 92.34%
Acute Oral Toxicity (c) III 0.5695 56.95%
Estrogen receptor binding + 0.8402 84.02%
Androgen receptor binding + 0.6668 66.68%
Thyroid receptor binding + 0.5818 58.18%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.5690 56.90%
PPAR gamma + 0.7756 77.56%
Honey bee toxicity - 0.7404 74.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5426 54.26%
Fish aquatic toxicity + 0.9122 91.22%

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 99.05% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.13% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.45% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.94% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.49% 95.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.87% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.68% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.27% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.00% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 92.88% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.15% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.91% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 90.86% 92.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.30% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.47% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.89% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.32% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.71% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.46% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.34% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.63% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.90% 97.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.64% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.96% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.79% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.81% 97.25%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.50% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 81.24% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.23% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.11% 96.77%

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 3081905
LOTUS LTS0251569
wikiData Q105170135