Cochlioquinone M

ID: ALA4525526

PubChem CID: 155543129

Max Phase: Preclinical

Molecular Formula: C30H40O7

Molecular Weight: 512.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@@H](OC(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)C3=C2)C1=O

Standard InChI:  InChI=1S/C30H40O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14-15,17,23-24,26,34H,10-13H2,1-8H3/b16-9+/t17-,23+,24+,26+,29+,30+/m0/s1

Standard InChI Key:  XFOMLBRBJTYMSW-UAKBUYPISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525526

   ---

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

Calculated Properties

Molecular Weight: 512.64

Molecular Weight (Monoisotopic): 512.2774

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 2.26

References

1. 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