SID26755782

ID: ALA1366322

Chembl Id: CHEMBL1366322

PubChem CID: 16759609

Max Phase: Preclinical

Molecular Formula: C33H50O10

Molecular Weight: 606.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC

Standard InChI:  InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1

Standard InChI Key:  VAIBGAONSFVVKI-CIFLJJJCSA-N

Alternative Forms

1. Parent:

   

   ALA1366322

   CID 16759609

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: 606.75

Molecular Weight (Monoisotopic): 606.3404

AlogP: 3.95

#Rotatable Bonds: 20

Polar Surface Area: 164.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa: ┄

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 1.93

References

1. PubChem BioAssay data set, 

2.  (2012)  Tautomycetin and Tautomycetin analog biosynthesis, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data