ID: ALA3581241

Max Phase: Preclinical

Molecular Formula: C23H26O11

Molecular Weight: 478.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)/C(C(=O)OC)=C\[C@H]1O[C@H]1[C@]1(C)O[C@H]21

Standard InChI:  InChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,13+,14+,15-,16-,17+,18+,22-,23-/m0/s1

Standard InChI Key:  LWXYJECUUUSHEJ-DFTQVZJSSA-N

Molecule Features

Natural Product: Yes

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: 478.45

Molecular Weight (Monoisotopic): 478.1475

AlogP: 0.14

#Rotatable Bonds: 4

Polar Surface Area: 142.79

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 2.95

References

1. Robles AJ, Peng J, Hartley RM, Lee B, Mooberry SL..  (2015)  Melampodium leucanthum, a source of cytotoxic sesquiterpenes with antimitotic activities.,  78  (3): [PMID:25685941] [10.1021/np500768s]

Source

Source(1):

• Scientific Literature