Nystatin - Compound Card

Nystatin

Select a section from the left sidebar

Nystatin

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Polyene
Canonical Smiles OC1CCC(O)C(O)C[C@]2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)CC(CC(C1)O)O)C)C)O)C)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O
InChI InChI=1S/C47H75NO17/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/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1
InChIKey VQOXZBDYSJBXMA-RKEBNKJGSA-N
Formula C47H75NO17
HBA 17
HBD 12
MW 926.11
Rotatable Bonds 3
TPSA 319.61
LogP 0.94
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 65
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 925.5
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Vernonia urticifolia Asteraceae Plantae 3032568
2 Vernonia urticifolia Asteraceae Plantae 3032568

Showing of synonyms

  • Kiplimo JJ, Everia CA, et al. (2011). Novel polyene from Vernonia urticifolia (Asteraceae). Journal of Medicinal Plants Research,2011,5(17),4202-4211. [View] [PubMed]
  • Kiplimo JJ, Koorbanally NA. (2012). The phytochemistry and biological activity of secondary metabolites from Kenyan Vernonia and Vepris species. PhD Thesis, University of Kwazulu-Natal, South Africa,2012. [View] [PubMed]
Pubchem: 6433272
Nmrshiftdb2: 70025015
CPRiL: 900
Structure

SMILES: C12CCCC(O2)CCCCCCCCCCCC(=O)OCCCCC=CC=CCCC=CC=CC=CC=CC(C1)OC3CCCCO3

Level: 1

Mol. Weight: 926.11 g/mol

Structure

SMILES: C12CCCC(O2)CCCCCCCCCCCC(=O)OCCCCC=CC=CCCC=CC=CC=CC=CCC1

Level: 0

Mol. Weight: 926.11 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 926.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.31
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
631.28
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
83442.74

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.26
Plasma Protein Binding
42.28
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
1.19
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-1939.62
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.09
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.95
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-151454476.99
Rat (Acute)
2.3
Rat (Chronic Oral)
3.41
Fathead Minnow
191187.51
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
17029973.32
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-1.72
Log(P)
0.07
Log S
-1.5
Log(Vapor Pressure)
-560646.41
Melting Point
208.19
pKa Acid
-3997.99
pKa Basic
10.15
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8150
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8150
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8065
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8065
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7679
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7679
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7119
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7119
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7111
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7111

Download SDF