ID: ALA1808110

Max Phase: Preclinical

Molecular Formula: C19H30O7

Molecular Weight: 370.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14+,15+,16-,17+,18+/m0/s1

Standard InChI Key:  SZOPSAFLRCYJCX-RBOSQNBPSA-N

Molecule Features

Natural Product: No

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: 370.44

Molecular Weight (Monoisotopic): 370.1992

AlogP: 0.31

#Rotatable Bonds: 5

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 2.50

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. Thao NP, Luyen BT, Tai BH, Yang SY, Jo SH, Cuong NX, Nam NH, Kwon YI, Minh CV, Kim YH..  (2014)  Rat intestinal sucrase inhibition of constituents from the roots of Rosa rugosa Thunb.,  24  (4): [PMID:24461297] [10.1016/j.bmcl.2013.12.098]

Source

Source(1):

• Scientific Literature