tetrin C

ID: ALA526359

Chembl Id: CHEMBL526359

PubChem CID: 44566336

Max Phase: Preclinical

Molecular Formula: C34H47NO14

Molecular Weight: 693.74

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Tetrin C | CHEMBL526359

Canonical SMILES:  C[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC(=O)C(=O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O

Standard InChI:  InChI=1S/C34H47NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-22,25-26,28-31,33,36,39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4+,7-5+,10-8+,11-9+,13-12+/t18-,19+,20+,21-,22-,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1

Standard InChI Key:  UJPDKFMROAFFOA-GCMKIPFNSA-N

Alternative Forms

1. Parent:

   

   ALA526359

   TETRIN C

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: 693.74

Molecular Weight (Monoisotopic): 693.2997

AlogP: -0.26

#Rotatable Bonds: 3

Polar Surface Area: 252.60

Molecular Species: ZWITTERION

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.69

CX Basic pKa: 15.23

CX LogP: -0.93

CX LogD: -0.94

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: 2.16

References

1. Ryu G, Choi WC, Hwang S, Yeo WH, Lee CS, Kim SK..  (1999)  Tetrin C, a new glycosylated polyene macrolide antibiotic produced by Streptomyces sp. GK9244.,  62  (6): [PMID:10395521] [10.1021/np9805645]

Source

Source(1):

• Scientific Literature