Casearin X

ID: ALA4585117

Chembl Id: CHEMBL4585117

PubChem CID: 155561799

Max Phase: Preclinical

Molecular Formula: C30H44O8

Molecular Weight: 532.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C/C(C)=C\C[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C30H44O8/c1-8-11-25(33)36-21-16-22-27(37-26(34)12-9-2)38-28(35-20(6)31)30(22)23(17-21)29(7,14-13-18(4)10-3)19(5)15-24(30)32/h10,13,16,19,21,23-24,27-28,32H,3,8-9,11-12,14-15,17H2,1-2,4-7H3/b18-13-/t19-,21+,23+,24+,27+,28-,29-,30-/m1/s1

Standard InChI Key:  FOBZFECDCRDFJB-HUJKCTRQSA-N

Alternative Forms

1. Parent:

   

   ALA4585117

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.67

Molecular Weight (Monoisotopic): 532.3036

AlogP: 5.15

#Rotatable Bonds: 10

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 3.27

References

1. Moreira da Silva R, Verjee S, de Gaitani CM, Moraes de Oliveira AR, Pires Bueno PC, Cavalheiro AJ, Peporine Lopes N, Butterweck V..  (2016)  Evaluation of the Intestinal Absorption Mechanism of Casearin X in Caco-2 Cells with Modified Carboxylesterase Activity.,  79  (4): [PMID:26990770] [10.1021/acs.jnatprod.5b01139]

Source

Source(1):

• Scientific Literature