ID: ALA311954

Max Phase: Preclinical

Molecular Formula: C38H58O14

Molecular Weight: 738.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OCC(C)C)[C@H](OCC(C)C)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C38H58O14/c1-18(2)15-45-29-20(5)28(47-22(7)39)27-33(48-23(8)40)37(14,51-25(10)42)17-38(27,52-26(11)43)32(44)21(6)30-34(50-30)36(12,13)35(49-24(9)41)31(29)46-16-19(3)4/h18-19,21,27-31,33-35H,5,15-17H2,1-4,6-14H3/t21-,27+,28+,29+,30+,31+,33-,34-,35-,37-,38-/m1/s1

Standard InChI Key:  LPEFRJUIZDXBFS-ZGJWRYLKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 738.87

Molecular Weight (Monoisotopic): 738.3827

AlogP: 4.08

#Rotatable Bonds: 11

Polar Surface Area: 179.56

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: 2.01

References

1. Hohmann J, Molnár J, Rédei D, Evanics F, Forgo P, Kálmán A, Argay G, Szabó P..  (2002)  Discovery and biological evaluation of a new family of potent modulators of multidrug resistance: reversal of multidrug resistance of mouse lymphoma cells by new natural jatrophane diterpenoids isolated from Euphorbia species.,  45  (12): [PMID:12036352] [10.1021/jm0111301]

Source

Source(1):

• Scientific Literature