ID: ALA1808022

Max Phase: Preclinical

Molecular Formula: C4H4O4

Molecular Weight: 116.07

Molecule Type: Small molecule

Representations

Synonyms (1): pterospermin C
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1OC(O)C=C1O

Standard InChI:  InChI=1S/C4H4O4/c5-2-1-3(6)8-4(2)7/h1,3,5-6H

Standard InChI Key:  HCZHTFMXVNHARD-UHFFFAOYSA-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: 116.07

Molecular Weight (Monoisotopic): 116.0110

AlogP: -0.70

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa:

CX LogP: -0.35

CX LogD: -0.39

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.41

Np Likeness Score: 2.51

References

1. Dixit P, Khan MP, Swarnkar G, Chattopadhyay N, Maurya R..  (2011)  Osteogenic constituents from Pterospermum acerifolium Willd. flowers.,  21  (15): [PMID:21719287] [10.1016/j.bmcl.2011.05.087]

2. Abdel-Wahab NM, Harwoko H, Müller WEG, Hamacher A, Kassack MU, Fouad MA, Kamel MS, Lin W, Ebrahim W, Liu Z, Proksch P..  (2019)  Cyclic heptapeptides from the soil-derived fungus Clonostachys rosea.,  27  (17): [PMID:31324567] [10.1016/j.bmc.2019.07.025]

Source

Source(1):

• Scientific Literature