SID26749541

ID: ALA1440119

Chembl Id: CHEMBL1440119

Cas Number: 103652-04-6

PubChem CID: 3505890

Max Phase: Preclinical

Molecular Formula: C27H22O14

Molecular Weight: 570.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=O

Standard InChI:  InChI=1S/C27H22O14/c1-11(28)36-20-7-17(8-21(37-12(2)29)25(20)39-14(4)31)18-10-35-19-9-22(38-13(3)30)26(40-15(5)32)27(41-16(6)33)23(19)24(18)34/h7-10H,1-6H3

Standard InChI Key:  VFQVOTVAPPYKEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1440119

   IRIGINOL HEXAACEATATE

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: 570.46

Molecular Weight (Monoisotopic): 570.1010

AlogP: 3.01

#Rotatable Bonds: 7

Polar Surface Area: 188.01

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: 0.70

References

1. PubChem BioAssay data set, 

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

3. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays