Cochlioquinone J

ID: ALA4440162

PubChem CID: 145721085

Max Phase: Preclinical

Molecular Formula: C29H42O7

Molecular Weight: 502.65

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]3C2)C1=O

Standard InChI:  InChI=1S/C29H42O7/c1-9-15(2)22(30)16(3)21-24(32)25-17(23(31)26(21)34-8)14-18-28(6)12-10-19(27(4,5)33)35-20(28)11-13-29(18,7)36-25/h15-16,18-20,33H,9-14H2,1-8H3/t15-,16-,18+,19+,20+,28+,29+/m0/s1

Standard InChI Key:  QSKLUOBTEYVPMP-LYSUHOOWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4440162

   ---

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: 502.65

Molecular Weight (Monoisotopic): 502.2931

AlogP: 4.46

#Rotatable Bonds: 6

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: 13.17

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: 2.49

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