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Capsianside C

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 4df8c2d8-27a3-461f-8406-72c3f1cf4291
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name [2-[[6-[2-[(2Z,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+
InChI Key AWBYFCMZVKGNSB-RPQRBYGFSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C82H134O38
Molecular Weight 1727.90 g/mol
Exact Mass 1726.8553098 g/mol
Topological Polar Surface Area (TPSA) 601.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -3.44
H-Bond Acceptor 38
H-Bond Donor 22
Rotatable Bonds 42

Synonyms

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SCHEMBL17305091

2D Structure

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2D Structure of Capsianside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5811 58.11%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8292 82.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.7907 79.07%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.6391 63.91%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.8963 89.63%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.9049 90.49%
CYP2C8 inhibition + 0.7124 71.24%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7026 70.26%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.6150 61.50%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7941 79.41%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6426 64.26%
Acute Oral Toxicity (c) III 0.6464 64.64%
Estrogen receptor binding + 0.6947 69.47%
Androgen receptor binding + 0.7134 71.34%
Thyroid receptor binding + 0.6468 64.68%
Glucocorticoid receptor binding + 0.7748 77.48%
Aromatase binding + 0.6961 69.61%
PPAR gamma + 0.8226 82.26%
Honey bee toxicity - 0.5854 58.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9464 94.64%

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 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.84% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.05% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.14% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.15% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.12% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.46% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.77% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.60% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.26% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.99% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.73% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.41% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.40% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.99% 82.50%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.65% 98.57%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.28% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.77% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.28% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.71% 92.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.19% 85.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.15% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%

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.
Capsicum annuum

Cross-Links

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PubChem 118550826
LOTUS LTS0154456
wikiData Q104396638