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Capsianoside 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 4403b5cd-f615-4eaa-9fa8-3d4961f06268
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name (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-tetraenoic acid
SMILES (Canonical) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)O)O
SMILES (Isomeric) C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)/CC/C=C(\C)/CC(/C=C(\C)/C(=O)O)O
InChI InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+
InChI Key ISQUNAAALVXWGI-DFTZOVBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O14
Molecular Weight 660.70 g/mol
Exact Mass 660.33570633 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 17

Synonyms

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(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-tetraenoic acid
14-[(2-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-4-hydroxy-2,6,10,14-tetramethyl-2,6,10,15-Hexadecatetraenoic acid
121924-04-7
SCHEMBL20705407
CHEBI:169217
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
14-[(2-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-4-hydroxy-2,6,10,14-tetramethyl-2,6,10,15-Hexade

2D Structure

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2D Structure of Capsianoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5811 58.11%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8292 82.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.7907 79.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.7067 70.67%
P-glycoprotein inhibitior + 0.6714 67.14%
P-glycoprotein substrate - 0.7022 70.22%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8953 89.53%
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 + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7026 70.26%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.6150 61.50%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6189 61.89%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5718 57.18%
Acute Oral Toxicity (c) III 0.6464 64.64%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.5733 57.33%
Thyroid receptor binding - 0.5379 53.79%
Glucocorticoid receptor binding + 0.5662 56.62%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.5871 58.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 97.21% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.14% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.07% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.79% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.74% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.47% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.59% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.28% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.13% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 83.90% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.69% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.19% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.08% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.84% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.59% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.56% 97.21%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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 14610541
NPASS NPC15343