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Mithramycin

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Mithramycin
IUPAC Name: (2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4S,5S,6S)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
Molecular Formula: C21H32O3
SMILES: C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@H](O[C@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@@H]([C@H](C5)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)O[C@@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@@]([C@@H]([C@@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O
Inchi: 1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33-,34-,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51+,52+/m0/s1
Inchi Key: CFCUWKMKBJTWLW-ZUZMCERRSA-N
Cas No: 18378-89-7 

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 2
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 122172942
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 1085.15
Mass (g/mol) 1084.473
Molar Refractivity 261.33
Net Charge
HBD 11
HBA 24
Rt Bonds 15
Rings
TPSA 358.20
Hetero Atoms
Heavy Atoms 76
Aromatic Heavy Atoms 10
Melting Point (°C) 180-183
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP
iLOGP 6.79
XLOGP3 0.62
WLOGP -0.25
MLOGP -4.71
ESOL Log S -6.07
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -7.72
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -0.46
Silicos-IT Solubility (mg/ml) 377
Silicos-IT Solubility (mol/l) 0.35
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.48
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.756
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.826
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0