Isocochlioquinone F

ID: ALA4557352

PubChem CID: 145721088

Max Phase: Preclinical

Molecular Formula: C30H44O8

Molecular Weight: 532.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O

Standard InChI:  InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16+,20-,21-,25-,27-,29+,30-/m1/s1

Standard InChI Key:  CQQWSAMDCPJWPC-FUYSHLMJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557352

   ---

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: 532.67

Molecular Weight (Monoisotopic): 532.3036

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.07

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: 2.30

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