ID: ALA4436949

Max Phase: Preclinical

Molecular Formula: C31H36O12

Molecular Weight: 600.62

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@]2(CCC(=O)OC2(C)C)C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@]34C(=O)O[C@H](C)[C@]35O[C@]12[C@H](OC(C)=O)[C@@](C)(OC5=O)C4=O

Standard InChI:  InChI=1S/C31H36O12/c1-10-14(2)20(34)40-18-13-28(12-11-19(33)41-25(28,6)7)15(3)30-22(39-17(5)32)26(8)21(35)29(27(18,30)9)23(36)38-16(4)31(29,43-30)24(37)42-26/h10,16,18,22H,3,11-13H2,1-2,4-9H3/b14-10-/t16-,18-,22-,26+,27-,28+,29+,30+,31-/m1/s1

Standard InChI Key:  PUNXZEDIXYLVKL-NZYOITASSA-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: 600.62

Molecular Weight (Monoisotopic): 600.2207

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 157.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.15

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