ID: ALA1765410

Max Phase: Preclinical

Molecular Formula: C14H14O6

Molecular Weight: 278.26

Molecule Type: Small molecule

Representations

Synonyms (1): Microdiplodiasone
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@]1([C@H]2CCC(=O)O2)CC(=O)c2c(O)cc(O)cc2O1

Standard InChI:  InChI=1S/C14H14O6/c1-14(11-2-3-12(18)19-11)6-9(17)13-8(16)4-7(15)5-10(13)20-14/h4-5,11,15-16H,2-3,6H2,1H3/t11-,14-/m1/s1

Standard InChI Key:  KYUNATJAFQPBJE-BXUZGUMPSA-N

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

Properties

Molecular Weight: 278.26

Molecular Weight (Monoisotopic): 278.0790

AlogP: 1.53

#Rotatable Bonds: 1

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: 2.81

References

1. Siddiqui IN, Zahoor A, Hussain H, Ahmed I, Ahmad VU, Padula D, Draeger S, Schulz B, Meier K, Steinert M, Kurtán T, Flörke U, Pescitelli G, Krohn K..  (2011)  Diversonol and blennolide derivatives from the endophytic fungus Microdiplodia sp.: absolute configuration of diversonol.,  74  (3): [PMID:21244021] [10.1021/np100730b]

Source

Source(1):

• Scientific Literature