Spinacetin 3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside

ID: ALA4217856

PubChem CID: 145974524

Max Phase: Preclinical

Molecular Formula: C29H34O18

Molecular Weight: 670.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C29H34O18/c1-41-11-5-9(3-4-10(11)32)25-27(47-29-24(40)22(38)18(34)15(8-31)46-29)20(36)16-12(43-25)6-13(26(42-2)19(16)35)44-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18+,21+,22+,23-,24-,28-,29+/m1/s1

Standard InChI Key:  YZIZDIFQIQRZSM-KSQLDQACSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217856

   ---

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: 670.57

Molecular Weight (Monoisotopic): 670.1745

AlogP: -2.75

#Rotatable Bonds: 9

Polar Surface Area: 287.89

Molecular Species: NEUTRAL

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: -2.42

CX LogD: -2.62

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 1.59

References

1. Pawłowska K, Czerwińska ME, Wilczek M, Strawa J, Tomczyk M, Granica S..  (2018)  Anti-inflammatory Potential of Flavonoids from the Aerial Parts of Corispermum marschallii.,  81  (8): [PMID:30109803] [10.1021/acs.jnatprod.8b00152]

Source

Source(1):

• Scientific Literature