ID: ALA310234

Max Phase: Preclinical

Molecular Formula: C37H48O13

Molecular Weight: 700.78

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

Standard InChI:  InChI=1S/C37H48O13/c1-20-16-17-35(8,9)32(47-24(5)40)30(45-22(3)38)33(48-25(6)41)36(10,44)19-28-29(49-34(43)27-14-12-11-13-15-27)21(2)18-37(28,50-26(7)42)31(20)46-23(4)39/h11-17,19-21,29-33,44H,18H2,1-10H3/b17-16+,28-19+/t20-,21-,29-,30+,31-,32+,33+,36-,37+/m0/s1

Standard InChI Key:  NJQQWAAKIAOYTD-CABSBIRUSA-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: 700.78

Molecular Weight (Monoisotopic): 700.3095

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 178.03

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.53

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.24

Np Likeness Score: 1.78

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