ID: ALA4554087

Max Phase: Preclinical

Molecular Formula: C27H30O10

Molecular Weight: 514.53

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)C[C@@H](O)[C@]32C)[C@H](OC(C)=O)[C@@]1(C)OC4=O

Standard InChI:  InChI=1S/C27H30O10/c1-12-22(7)18(34-15(4)28)26-13(2)24(10-9-17(30)35-21(24,5)6)11-16(29)23(26,8)25(12)19(31)33-14(3)27(25,37-26)20(32)36-22/h9-10,14,16,18,29H,1-2,11H2,3-8H3/t14-,16-,18-,22+,23-,24+,25+,26+,27-/m1/s1

Standard InChI Key:  RPVGSSWTJOSAQC-UEAOMNGASA-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: 514.53

Molecular Weight (Monoisotopic): 514.1839

AlogP: 1.45

#Rotatable Bonds: 1

Polar Surface Area: 134.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 2.17

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