ID: ALA4083923

Max Phase: Preclinical

Molecular Formula: C20H24O10

Molecular Weight: 424.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O

Standard InChI:  InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14?,15+,16+,17+,18+,19-,20-/m0/s1

Standard InChI Key:  MOCOVNGOINOTNW-RYHXOJIJSA-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: 424.40

Molecular Weight (Monoisotopic): 424.1369

AlogP: -2.62

#Rotatable Bonds: 0

Polar Surface Area: 166.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.67

CX Basic pKa:

CX LogP: -2.43

CX LogD: -2.44

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: 3.77

References

1. Lahrita L, Hirosawa R, Kato E, Kawabata J..  (2017)  Isolation and lipolytic activity of eurycomanone and its epoxy derivative from Eurycoma longifolia.,  25  (17): [PMID:28760530] [10.1016/j.bmc.2017.07.032]

Source

Source(1):

• Scientific Literature