ID: ALA2288170

Max Phase: Preclinical

Molecular Formula: C28H40O7

Molecular Weight: 488.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](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]3[C@@H]2O)C1=O

Standard InChI:  InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,23,25,32-33H,8-12H2,1-7H3/t14-,15-,18+,19+,23+,25+,27-,28+/m0/s1

Standard InChI Key:  KELSQTYNZXMABE-NMOAWYSDSA-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: 488.62

Molecular Weight (Monoisotopic): 488.2774

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.76

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: 2.23

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