Alangilignoside C

ID: ALA4461067

PubChem CID: 155528232

Max Phase: Preclinical

Molecular Formula: C28H38O13

Molecular Weight: 582.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O

Standard InChI:  InChI=1S/C28H38O13/c1-35-17-6-13(7-18(36-2)22(17)30)5-15-11-39-27(14-8-19(37-3)23(31)20(9-14)38-4)16(15)12-40-28-26(34)25(33)24(32)21(10-29)41-28/h6-9,15-16,21,24-34H,5,10-12H2,1-4H3/t15-,16-,21+,24+,25-,26+,27+,28+/m0/s1

Standard InChI Key:  HIFLTWHGASFARX-CIBVIZDISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4461067

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 582.60

Molecular Weight (Monoisotopic): 582.2312

AlogP: 0.50

#Rotatable Bonds: 11

Polar Surface Area: 185.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.15

CX Basic pKa: ┄

CX LogP: 0.22

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 1.68

References

1. Thao NP, Luyen BT, Vinh le B, Lee JY, Kwon YI, Kim YH..  (2016)  Rat intestinal sucrase inhibited by minor constituents from the leaves and twigs of Archidendron clypearia (Jack.) Nielsen.,  26  (17): [PMID:27481560] [10.1016/j.bmcl.2016.07.044]

Source

Source(1):

• Scientific Literature