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Crypthophilic acid 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 443c98a9-0802-47f2-8f8b-3a6fa8406e85
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name (3S,12S)-12-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-butanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H80O24/c1-6-8-17-26(18-14-12-10-9-11-13-16-25(49)19-29(50)51)65-45-41(34(56)32(54)28(67-45)21-61-43-37(59)35(57)39(22(3)62-43)64-24(5)48)70-46-42(33(55)31(53)27(20-47)66-46)69-44-38(60)36(58)40(23(4)63-44)68-30(52)15-7-2/h22-23,25-28,31-47,49,53-60H,6-21H2,1-5H3,(H,50,51)/t22-,23-,25-,26-,27+,28+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44-,45+,46-/m0/s1
InChI Key HQTYYLHDOFXNNL-YABFDKDTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O24
Molecular Weight 1017.10 g/mol
Exact Mass 1016.50395341 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 23
H-Bond Donor 11
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Crypthophilic acid C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7218 72.18%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8320 83.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8346 83.46%
OATP1B3 inhibitior + 0.8728 87.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7627 76.27%
P-glycoprotein inhibitior + 0.7262 72.62%
P-glycoprotein substrate + 0.6082 60.82%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.6585 65.85%
CYP2C9 inhibition - 0.9193 91.93%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.9155 91.55%
CYP2C8 inhibition + 0.4725 47.25%
CYP inhibitory promiscuity - 0.9812 98.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7468 74.68%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.8116 81.16%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7228 72.28%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9499 94.99%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5567 55.67%
Acute Oral Toxicity (c) III 0.6203 62.03%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.5652 56.52%
Thyroid receptor binding - 0.5264 52.64%
Glucocorticoid receptor binding + 0.6392 63.92%
Aromatase binding + 0.5727 57.27%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.7189 71.89%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5356 53.56%
Fish aquatic toxicity + 0.8509 85.09%

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 98.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.15% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 94.36% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.53% 97.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.40% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.42% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.45% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.58% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 86.75% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.67% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.51% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.99% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.86% 86.33%
CHEMBL2474 P53582 Methionine aminopeptidase 1 85.58% 97.09%
CHEMBL3776 Q14790 Caspase-8 85.47% 97.06%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.10% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.94% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.61% 96.47%
CHEMBL1907 P15144 Aminopeptidase N 84.47% 93.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.98% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.51% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.18% 97.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.04% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.60% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 102400635
LOTUS LTS0145002
wikiData Q105032433