Daldinione B

ID: ALA4466387

PubChem CID: 145721063

Max Phase: Preclinical

Molecular Formula: C14H18O4

Molecular Weight: 250.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc2c(c1O)C(=O)[C@](O)(CC)[C@@H](O)C2

Standard InChI:  InChI=1S/C14H18O4/c1-3-8-5-6-9-7-10(15)14(18,4-2)13(17)11(9)12(8)16/h5-6,10,15-16,18H,3-4,7H2,1-2H3/t10-,14-/m0/s1

Standard InChI Key:  USZPPVHIFYAGRA-HZMBPMFUSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.7366   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150   -4.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6132   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218   -3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206   -4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268   -4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7387   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291   -2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -2.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4453   -4.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -3.3516    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
  9 13  1  1
  1 14  1  0
 14 15  1  0
  1 16  1  1
  2 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4466387

   ---

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: 250.29

Molecular Weight (Monoisotopic): 250.1205

AlogP: 1.20

#Rotatable Bonds: 2

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.84

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: 1.57

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