8,9-dihydrogreensporone D

ID: ALA3334720

Chembl Id: CHEMBL3334720

PubChem CID: 118713997

Max Phase: Preclinical

Molecular Formula: C19H25ClO6

Molecular Weight: 384.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@@H](O)CCCCC(=O)C2

Standard InChI:  InChI=1S/C19H25ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h10-12,21,23H,3-9H2,1-2H3/t11-,12-/m0/s1

Standard InChI Key:  NCXOJEYZRDHVQA-RYUDHWBXSA-N

Alternative Forms

1. Parent:

   

   ALA3334720

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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: 384.86

Molecular Weight (Monoisotopic): 384.1340

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.96

CX Basic pKa: ┄

CX LogP: 3.37

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: 1.53

References

1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH..  (2014)  Greensporones: resorcylic acid lactones from an aquatic Halenospora sp.,  77  (9): [PMID:25093280] [10.1021/np500497r]

Source

Source(1):

• Scientific Literature