Cochlioquinone N

ID: ALA4584975

PubChem CID: 145721081

Max Phase: Preclinical

Molecular Formula: C30H45NO8

Molecular Weight: 547.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(N)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/C30H45NO8/c1-9-14(2)25(37-16(4)32)15(3)19-21(31)22(33)20-24(35)27-29(7)12-10-17(28(5,6)36)38-18(29)11-13-30(27,8)39-26(20)23(19)34/h14-15,17-18,24-25,27,35-36H,9-13,31H2,1-8H3/t14-,15-,17+,18+,24+,25+,27+,29-,30+/m0/s1

Standard InChI Key:  DIJXBWMDIIEPJX-QOAJJVBYSA-N

Molfile:  

 
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   24.8034  -23.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4584975

   ---

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: 547.69

Molecular Weight (Monoisotopic): 547.3145

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 145.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.75

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: 2.11

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