ID: ALA5278717

Max Phase: Preclinical

Molecular Formula: C30H38O6

Molecular Weight: 494.63

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@]1(C)C[C@@H]3C[C@@]12C(=O)O[C@@H]1C[C@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@@H]12

Standard InChI:  InChI=1S/C30H38O6/c1-13-6-22-17(14(2)26(33)35-22)7-20-25(13)16-10-29(20,5)30(11-16)19-8-18-15(3)21(31)9-24(32)28(18,4)12-23(19)36-27(30)34/h13,16-19,21-24,31-32H,2-3,6-12H2,1,4-5H3/t13-,16+,17+,18-,19-,21+,22-,23+,24-,28+,29+,30+/m0/s1

Standard InChI Key:  JSIMSGOPZSHAQA-MKHPKQIFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 494.63

Molecular Weight (Monoisotopic): 494.2668

AlogP: 3.87

#Rotatable Bonds: 0

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: 3.02

References

1. Zhao WY, Yan JJ, Liu TT, Gao J, Huang HL, Sun CP, Huo XK, Deng S, Zhang BJ, Ma XC..  (2020)  Natural sesquiterpenoid oligomers: A chemical perspective.,  203  [PMID:32688203] [10.1016/j.ejmech.2020.112622]

Source

Source(1):

• Scientific Literature