Daldinione c

ID: ALA4516737

PubChem CID: 145721064

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)[C@H]2O

Standard InChI:  InChI=1S/C15H20O4/c1-5-9-11(19-4)6-10-12(15(9)18)14(17)8(3)7(2)13(10)16/h6-8,13,16,18H,5H2,1-4H3/t7-,8-,13-/m1/s1

Standard InChI Key:  JFNNPGMHINACMO-OTPXZMOZSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   20.5206   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6920   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6909   -4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3989   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3971   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1057   -3.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1046   -4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8108   -4.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5227   -4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8131   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3947   -1.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8131   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9842   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9828   -4.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2755   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8085   -5.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2300   -4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2283   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1 10  1  0
  5 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
  8 17  1  1
  9 18  1  1
  1 19  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4516737

   ---

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: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.09

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: 1.95

References

1. Liao HX, Zheng CJ, Huang GL, Mei RQ, Nong XH, Shao TM, Chen GY, Wang CY..  (2019)  Bioactive Polyketide Derivatives from the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004.,  82  (8): [PMID:31373815] [10.1021/acs.jnatprod.9b00241]

Source

Source(1):

• Scientific Literature