ID: ALA4472606

Max Phase: Preclinical

Molecular Formula: C27H34O9

Molecular Weight: 502.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)[C@@H](OC(C)=O)C1=C(C)[C@]2(CCC(=O)OC2(C)C)CC[C@@]13C

Standard InChI:  InChI=1S/C27H34O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h15,19,32H,2,9-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m1/s1

Standard InChI Key:  PUOCXHLKFBRRKQ-ZYARQYSDSA-N

Molecule Features

Natural Product: No

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: 502.56

Molecular Weight (Monoisotopic): 502.2203

AlogP: 2.68

#Rotatable Bonds: 1

Polar Surface Area: 125.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.79

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 1.97

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