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Flavocristamide A

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 4d2052b0-c182-4d6d-9e81-be834ee98f9b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (E,2S,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadec-4-ene-1-sulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33-/m1/s1
InChI Key YPDRPLLLEHXCJA-QKNMFFFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H67NO6S
Molecular Weight 618.00 g/mol
Exact Mass 617.46891003 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 10.50
Atomic LogP (AlogP) 8.14
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 29

Synonyms

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CHEBI:217154
(E,2S,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadec-4-ene-1-sulonic acid

2D Structure

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2D Structure of Flavocristamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6022 60.22%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6344 63.44%
OATP2B1 inhibitior - 0.5617 56.17%
OATP1B1 inhibitior + 0.9106 91.06%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7859 78.59%
P-glycoprotein inhibitior + 0.6627 66.27%
P-glycoprotein substrate - 0.6431 64.31%
CYP3A4 substrate + 0.5761 57.61%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8484 84.84%
CYP3A4 inhibition - 0.8601 86.01%
CYP2C9 inhibition - 0.7977 79.77%
CYP2C19 inhibition - 0.7561 75.61%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7806 78.06%
CYP2C8 inhibition - 0.8736 87.36%
CYP inhibitory promiscuity - 0.9296 92.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9377 93.77%
Eye irritation - 0.8829 88.29%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.8974 89.74%
Ames mutagenesis - 0.8037 80.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8140 81.40%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.8164 81.64%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5744 57.44%
Acute Oral Toxicity (c) III 0.5752 57.52%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding - 0.5984 59.84%
Thyroid receptor binding - 0.5661 56.61%
Glucocorticoid receptor binding + 0.5557 55.57%
Aromatase binding - 0.4897 48.97%
PPAR gamma + 0.5550 55.50%
Honey bee toxicity - 0.8822 88.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5663 56.63%
Fish aquatic toxicity + 0.9448 94.48%

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 98.68% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.26% 97.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.82% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.45% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.78% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.51% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.20% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.73% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.91% 94.73%
CHEMBL283 P08254 Matrix metalloproteinase 3 88.66% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.26% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.13% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.94% 96.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.33% 98.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.97% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.77% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.63% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 85.55% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.18% 92.88%
CHEMBL1829 O15379 Histone deacetylase 3 84.65% 95.00%
CHEMBL2535 P11166 Glucose transporter 84.32% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.93% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.37% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.34% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.05% 96.90%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.55% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.59% 95.71%

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 139588605
LOTUS LTS0245888
wikiData Q105351648