tamarixetin 3-O-alpha-L-rhamnopyranosyl(1'''->6'')-beta-D-glucopyranoside

ID: ALA400773

PubChem CID: 44445552

Max Phase: Preclinical

Molecular Formula: C28H32O16

Molecular Weight: 624.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O

Standard InChI:  InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27-,28+/m1/s1

Standard InChI Key:  KEIZXGINFPDITQ-YJRPMJBWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA400773

   5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

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: 624.55

Molecular Weight (Monoisotopic): 624.1690

AlogP: -1.38

#Rotatable Bonds: 7

Polar Surface Area: 258.43

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa: ┄

CX LogP: -0.72

CX LogD: -1.85

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 1.92

References

1. Yoon KD, Jeong DG, Hwang YH, Ryu JM, Kim J..  (2007)  Inhibitors of osteoclast differentiation from Cephalotaxus koreana.,  70  (12): [PMID:17994703] [10.1021/np070327e]

Source

Source(1):

• Scientific Literature