3'-O-methylquercetagetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

ID: ALA3609097

PubChem CID: 122187348

Max Phase: Preclinical

Molecular Formula: C29H32O17

Molecular Weight: 652.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OCO4)ccc1O

Standard InChI:  InChI=1S/C29H32O17/c1-9-17(32)21(36)23(38)28(42-9)46-27-22(37)18(33)15(7-30)44-29(27)45-26-20(35)16-13(6-14-25(19(16)34)41-8-40-14)43-24(26)10-3-4-11(31)12(5-10)39-2/h3-6,9,15,17-18,21-23,27-34,36-38H,7-8H2,1-2H3/t9-,15+,17-,18+,21+,22-,23+,27+,28-,29-/m0/s1

Standard InChI Key:  XPZSTTGGUQPRPH-QMSXDKOZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3609097

   ---

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: 652.56

Molecular Weight (Monoisotopic): 652.1639

AlogP: -1.36

#Rotatable Bonds: 7

Polar Surface Area: 256.66

Molecular Species: NEUTRAL

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: -0.80

CX LogD: -1.03

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: 2.18

References

1. Gođevac D, Stanković J, Novaković M, Anđelković B, Dajić-Stevanović Z, Petrović M, Stanković M..  (2015)  Phenolic Compounds from Atriplex littoralis and Their Radiation-Mitigating Activity.,  78  (9): [PMID:26290401] [10.1021/acs.jnatprod.5b00273]

Source

Source(1):

• Scientific Literature