ID: ALA78568

Max Phase: Preclinical

Molecular Formula: C37H46O14

Molecular Weight: 714.76

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

Standard InChI:  InChI=1S/C37H46O14/c1-20-16-17-34(7,8)31(47-22(3)39)28(46-21(2)38)32(48-23(4)40)36(10,50-24(5)41)18-27-30(49-33(44)26-14-12-11-13-15-26)35(9,45)19-37(27,29(20)43)51-25(6)42/h11-18,20,28,30-32,45H,19H2,1-10H3/b17-16+,27-18+/t20-,28+,30+,31+,32+,35+,36-,37?/m0/s1

Standard InChI Key:  ZXGXFXYQGFBFDO-PXBFBDEHSA-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: 714.76

Molecular Weight (Monoisotopic): 714.2888

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 195.10

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.81

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.24

Np Likeness Score: 1.69

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