datiscetin-3-rutinose

ID: ALA444402

Cas Number: 16310-92-2

PubChem CID: 10054207

Max Phase: Preclinical

Molecular Formula: C27H30O15

Molecular Weight: 594.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Datiscetin-3-Rutinose | Datiscin|16310-92-2|datiscetin-3-rutinose|CHEMBL444402|AKOS040761574|Q63392116|5,7-dihydroxy-2-(2-hydroxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one

Canonical SMILES:  C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Standard InChI Key:  BJJCTXDEJUWVIC-QHWHWDPRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA444402

   Datiscin

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: 594.52

Molecular Weight (Monoisotopic): 594.1585

AlogP: -1.39

#Rotatable Bonds: 6

Polar Surface Area: 249.20

Molecular Species: ACID

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa: ┄

CX LogP: -0.57

CX LogD: -1.78

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: 1.93

References

1. Lale A, Herbert JM, Augereau JM, Billon M, Leconte M, Gleye J..  (1996)  Ability of different flavonoids to inhibit the procoagulant activity of adherent human monocytes.,  59  (3): [PMID:8882428] [10.1021/np960057s]

Source

Source(1):

• Scientific Literature