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

ID: ALA3609096

PubChem CID: 122187347

Max Phase: Preclinical

Molecular Formula: C28H30O17

Molecular Weight: 638.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc5c(c(O)c4c3=O)OCO5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H30O17/c1-8-16(32)20(36)22(38)27(41-8)45-26-21(37)17(33)14(6-29)43-28(26)44-25-19(35)15-12(5-13-24(18(15)34)40-7-39-13)42-23(25)9-2-3-10(30)11(31)4-9/h2-5,8,14,16-17,20-22,26-34,36-38H,6-7H2,1H3/t8-,14+,16-,17+,20+,21-,22+,26+,27-,28-/m0/s1

Standard InChI Key:  ARIBHQKYRYPXOK-NQEPOGRXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3609096

   ---

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: 638.53

Molecular Weight (Monoisotopic): 638.1483

AlogP: -1.66

#Rotatable Bonds: 6

Polar Surface Area: 267.66

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.52

CX Basic pKa: ┄

CX LogP: -0.94

CX LogD: -1.19

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 2.27

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