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Candidin

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 9ed76ae7-01d9-4e2c-8f7f-53eff9c498ab
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,3R,4R,9S,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILES (Canonical) CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(=O)CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
SMILES (Isomeric) C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CCC(=O)C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI InChI=1S/C47H71NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-30,32-38,40-44,46,50-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
InChI Key IBRQTOKMQLIMRF-KACBBQTFSA-N
Popularity 41 references in papers

Physical and Chemical Properties

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Molecular Formula C47H71NO17
Molecular Weight 922.10 g/mol
Exact Mass 921.47219980 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 3

Synonyms

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Candidine
Amphotericin B, 8,9-dideoxy-10-hydroxy-7-oxo-
1405-90-9
EINECS 215-788-3
8,9-Dideoxy-10-hydroxy-7-oxoamphotericin B
1N0J75483Y
(1S,3R,4R,9S,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
UNII-1N0J75483Y
C47H71NO17
7-oxo-7-deoxy-28,29-didehydronystatin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Candidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9659 96.59%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.4007 40.07%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior - 0.3541 35.41%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9354 93.54%
P-glycoprotein inhibitior + 0.7228 72.28%
P-glycoprotein substrate + 0.6936 69.36%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9381 93.81%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.9319 93.19%
CYP inhibitory promiscuity - 0.9840 98.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4873 48.73%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8572 85.72%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6349 63.49%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6622 66.22%
Acute Oral Toxicity (c) III 0.7227 72.27%
Estrogen receptor binding + 0.8272 82.72%
Androgen receptor binding - 0.7172 71.72%
Thyroid receptor binding + 0.5686 56.86%
Glucocorticoid receptor binding + 0.7415 74.15%
Aromatase binding - 0.7404 74.04%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.7267 72.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.3827 38.27%

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 98.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.92% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.08% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 92.68% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.50% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.44% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.40% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.52% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 82.41% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.31% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.98% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.45% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.27% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.68% 95.89%

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.
Pongamia pinnata

Cross-Links

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PubChem 24836139
NPASS NPC186244
LOTUS LTS0066314
wikiData Q27252621