massonianoside B

ID: ALA2253066

Chembl Id: CHEMBL2253066

Cas Number: 188300-19-8

PubChem CID: 76311962

Max Phase: Preclinical

Molecular Formula: C25H32O10

Molecular Weight: 492.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25-/m0/s1

Standard InChI Key:  PHHIEOZUONPPQY-ROQFLNLZSA-N

Alternative Forms

1. Parent:

   

   ALA2253066

   MASSONIANOSIDE B

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: 492.52

Molecular Weight (Monoisotopic): 492.1995

AlogP: 0.74

#Rotatable Bonds: 8

Polar Surface Area: 158.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.98

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 2.13

References

1. Chen WQ, Song ZJ, Xu HH..  (2012)  A new antifungal and cytotoxic C-methylated flavone glycoside from Picea neoveitchii.,  22  (18): [PMID:22901896] [10.1016/j.bmcl.2012.07.089]

Source

Source(1):

• Scientific Literature