ID: ALA312413

Max Phase: Preclinical

Molecular Formula: C37H46O13

Molecular Weight: 698.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C\[C@](C)(OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C37H46O13/c1-20-16-17-35(8,9)32(46-23(4)39)30(45-22(3)38)33(47-24(5)40)36(10,49-25(6)41)19-28-29(48-34(44)27-14-12-11-13-15-27)21(2)18-37(28,31(20)43)50-26(7)42/h11-17,19-21,29-30,32-33H,18H2,1-10H3/b17-16+,28-19+/t20-,21+,29-,30+,32+,33+,36-,37+/m0/s1

Standard InChI Key:  HXMJADWUMPWCNP-MZXQJPLRSA-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: 698.76

Molecular Weight (Monoisotopic): 698.2938

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 174.87

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.22

Np Likeness Score: 1.82

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