ID: ALA1765411

Max Phase: Preclinical

Molecular Formula: C16H16O7

Molecular Weight: 320.30

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C

Standard InChI:  InChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)11(22-3)6-9(18)13(19)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3/t13-,15-,16-/m1/s1

Standard InChI Key:  SIUXYUWNLUKHJD-FVQBIDKESA-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: 320.30

Molecular Weight (Monoisotopic): 320.0896

AlogP: 0.24

#Rotatable Bonds: 1

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 1.02

CX LogD: 1.00

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 2.49

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