ID: ALA2288171

Max Phase: Preclinical

Molecular Formula: C28H38O6

Molecular Weight: 470.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3C2)C1=O

Standard InChI:  InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3/b15-8+/t16-,20+,21+,22+,27+,28+/m0/s1

Standard InChI Key:  WVAGHYJGMXPWJS-FDCOXKCVSA-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: 470.61

Molecular Weight (Monoisotopic): 470.2668

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 2.70

References

1. LIM C, MIYAGAWA H, AKAMATSU M, NAKAGAWA Y, UENO T.  (1998)  Structures and Biological Activities of Phytotoxins Produced by the Plant Pathogenic Fungus Bipolaris cynodontis cynA,  23  (3): [10.1584/jpestics.23.281]

2. Long Y, Tang T, Wang LY, He B, Gao K..  (2019)  Absolute Configuration and Biological Activities of Meroterpenoids from an Endophytic Fungus of Lycium barbarum.,  82  (8): [PMID:31397570] [10.1021/acs.jnatprod.9b00288]

Source

Source(1):

• Scientific Literature