Calbistrin F

ID: ALA3358712

Chembl Id: CHEMBL3358712

PubChem CID: 118723026

Max Phase: Preclinical

Molecular Formula: C28H44O7

Molecular Weight: 492.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\C=C\[C@H](O)[C@@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)CCO)[C@@H]12

Standard InChI:  InChI=1S/C28H44O7/c1-16-14-21-11-10-18(3)28(6,24(32)12-13-29)25(21)23(15-16)35-27(34)19(4)26(33)17(2)8-7-9-22(31)20(5)30/h7-11,16,18-23,25-26,29-31,33H,12-15H2,1-6H3/b9-7+,17-8+/t16-,18+,19+,20-,21+,22+,23+,25-,26+,28-/m1/s1

Standard InChI Key:  ZGRACCPMOXYOKT-RXZQRYLVSA-N

Alternative Forms

1. Parent:

   

   ALA3358712

   ---

Molecule Features

Natural Product: No

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: 492.65

Molecular Weight (Monoisotopic): 492.3087

AlogP: 2.97

#Rotatable Bonds: 10

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: 2.34

References

1. Ganihigama DU, Sureram S, Sangher S, Hongmanee P, Aree T, Mahidol C, Ruchirawat S, Kittakoop P..  (2015)  Antimycobacterial activity of natural products and synthetic agents: pyrrolodiquinolines and vermelhotin as anti-tubercular leads against clinical multidrug resistant isolates of Mycobacterium tuberculosis.,  89  [PMID:25462220] [10.1016/j.ejmech.2014.10.026]

2. Li SJ, Zhang X, Wang XH, Zhao CQ..  (2018)  Novel natural compounds from endophytic fungi with anticancer activity.,  156  [PMID:30015071] [10.1016/j.ejmech.2018.07.015]

Source

Source(1):

• Scientific Literature