(2S,4R,8R)-4,8-dihydroxy-2-((S)-1-hydroxyheptyl)-3,4,7,8-tetrahydro-2H-chromen-5(6H)-one

ID: ALA467402

Chembl Id: CHEMBL467402

Cas Number: 119903-56-9

PubChem CID: 10968536

Max Phase: Preclinical

Molecular Formula: C16H26O5

Molecular Weight: 298.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O

Standard InChI:  InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1

Standard InChI Key:  YSFPWLQJKYZZEG-ASEORRQLSA-N

Alternative Forms

1. Parent:

   

   ALA467402

   Koninginin D

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.38

Molecular Weight (Monoisotopic): 298.1780

AlogP: 1.45

#Rotatable Bonds: 6

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.57

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: 2.44

References

1. Dunlop RW, Simon A, Sivasithamparam K, Ghisalberti EL.  (1989)  An Antibiotic from Trichoderma Koningii Active Against Soilborne Plant Pathogens,  52  (1): [10.1021/np50061a008]

Source

Source(1):

• Scientific Literature