ID: ALA4534615

Max Phase: Preclinical

Molecular Formula: C25H28O8

Molecular Weight: 456.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O

Standard InChI:  InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m1/s1

Standard InChI Key:  IQBUQLYYAHHCGX-VRTAWDDNSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 456.49

Molecular Weight (Monoisotopic): 456.1784

AlogP: 1.91

#Rotatable Bonds: 0

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa:

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 2.14

References

1. Bai M, Zheng CJ, Huang GL, Mei RQ, Wang B, Luo YP, Zheng C, Niu ZG, Chen GY..  (2019)  Bioactive Meroterpenoids and Isocoumarins from the Mangrove-Derived Fungus Penicillium sp. TGM112.,  82  (5): [PMID:30990038] [10.1021/acs.jnatprod.8b00866]

Source

Source(1):

• Scientific Literature