Cochlioquinone K

ID: ALA4443329

PubChem CID: 145721086

Max Phase: Preclinical

Molecular Formula: C29H42O8

Molecular Weight: 518.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)C(=O)[C@@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O

Standard InChI:  InChI=1S/C29H42O8/c1-9-14(2)20(30)15(3)18-21(31)25-19(22(32)24(18)35-8)23(33)26-28(6)12-10-16(27(4,5)34)36-17(28)11-13-29(26,7)37-25/h14-17,23,26,33-34H,9-13H2,1-8H3/t14-,15-,16+,17+,23+,26+,28-,29+/m0/s1

Standard InChI Key:  MRTBGKLVNMDZDI-RDCUXBDJSA-N

Molfile:  

 
     RDKit          2D

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  2 33  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA4443329

   ---

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

Calculated Properties

Molecular Weight: 518.65

Molecular Weight (Monoisotopic): 518.2880

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: 2.27

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