3-isomangostin hydrate

ID: ALA1789656

Chembl Id: CHEMBL1789656

Cas Number: 26063-96-7

PubChem CID: 13873658

Max Phase: Preclinical

Molecular Formula: C24H28O7

Molecular Weight: 428.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): 3-Isomangostin Hydrate

Canonical SMILES:  COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)O)CCC(C)(C)O4

Standard InChI:  InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3

Standard InChI Key:  REZOIULTUMSCRT-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1789656

   2H,6H-Pyrano[3,2-b]xanthen-6-one,3,4-dihydro-5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-

2. Parent:

   

   ALA1789656

   3-Isomangostin Hydrate

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: 428.48

Molecular Weight (Monoisotopic): 428.1835

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: 2.14

References

1. Sukandar ER, Kaennakam S, Rassamee K, Ersam T, Siripong P, Tip-Pyang S..  (2019)  Tetrandraxanthones A-I, Prenylated and Geranylated Xanthones from the Stem Bark of Garcinia tetrandra.,  82  (5): [PMID:30978023] [10.1021/acs.jnatprod.9b00046]

2. Boonnak N,Chantrapromma S,Sathirakul K,Kaewpiboon C.  (2020)  Modified tetra-oxygenated xanthones analogues as anti-MRSA and P. aeruginosa agent and their synergism with vancomycin.,  30  (20): [PMID:32795625] [10.1016/j.bmcl.2020.127494]

Source

Source(1):

• Scientific Literature