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Funisamine

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 ab58f88e-574b-4d62-ac88-56fb200e9b4c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-sulfooxyhexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H99NO18S/c1-5-28-48(30-23-19-15-12-13-17-21-25-35-60(74)75)61(76)45(2)29-22-18-14-10-8-6-7-9-11-16-20-24-34-59(81-82(78,79)80)47(4)62(77)46(3)58(73)44-51(66)32-26-31-49(64)37-52(67)39-54(69)41-56(71)43-57(72)42-55(70)40-53(68)38-50(65)33-27-36-63/h6-22,24-26,29,32,35,46-59,61,64-73,76H,5,23,27-28,30-31,33-34,36-44,63H2,1-4H3,(H,74,75)(H,78,79,80)/b8-6+,9-7+,13-12+,14-10+,16-11+,19-15+,21-17+,22-18+,24-20+,32-26+,35-25+,45-29+/t46?,47?,48?,49-,50?,51-,52+,53-,54+,55+,56+,57-,58-,59-,61+/m0/s1
InChI Key PMPYCYRZJJMQNV-VIXGWTSLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H99NO18S
Molecular Weight 1178.50 g/mol
Exact Mass 1177.65828648 g/mol
Topological Polar Surface Area (TPSA) 375.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 17
H-Bond Donor 14
Rotatable Bonds 47

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Funisamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6744 67.44%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4148 41.48%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9387 93.87%
P-glycoprotein inhibitior + 0.7387 73.87%
P-glycoprotein substrate + 0.7580 75.80%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.7418 74.18%
CYP2C19 inhibition - 0.7101 71.01%
CYP2D6 inhibition - 0.8383 83.83%
CYP1A2 inhibition - 0.7295 72.95%
CYP2C8 inhibition + 0.6300 63.00%
CYP inhibitory promiscuity - 0.8710 87.10%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6426 64.26%
Eye corrosion - 0.9549 95.49%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.8766 87.66%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5450 54.50%
skin sensitisation - 0.7547 75.47%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7221 72.21%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.7876 78.76%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.5977 59.77%
Glucocorticoid receptor binding + 0.7233 72.33%
Aromatase binding - 0.5156 51.56%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.7234 72.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9574 95.74%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.60% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.34% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.10% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.76% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.19% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.67% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.96% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.58% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.56% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.79% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.74% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.72% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.89% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.95% 92.32%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.93% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.71% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.43% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 84.24% 90.17%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.78% 95.69%
CHEMBL226 P30542 Adenosine A1 receptor 83.45% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 82.48% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.34% 87.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.22% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.00% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.84% 92.86%
CHEMBL2514 O95665 Neurotensin receptor 2 80.46% 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.
There are no matching plants.

Cross-Links

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PubChem 146684620
LOTUS LTS0189531
wikiData Q105211649