SID24822037

ID: ALA1408358

Chembl Id: CHEMBL1408358

PubChem CID: 16195231

Max Phase: Preclinical

Molecular Formula: C50H70O15

Molecular Weight: 911.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1)C(=O)O

Standard InChI:  InChI=1S/C50H70O15/c1-24-15-30-35(22-48(6)37(58-30)20-34-44(64-48)25(2)16-42(52)60-34)57-29-11-13-47(5)38(61-43(24)29)21-39-49(7,65-47)23-41-46(4,63-39)12-9-10-28-31(59-41)18-33-32(56-28)19-40-50(8,62-33)36(51)17-27(55-40)14-26(3)45(53)54/h9-10,16,24,27-41,43-44,51H,3,11-15,17-23H2,1-2,4-8H3,(H,53,54)/b10-9-/t24-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,46-,47-,48+,49+,50+/m1/s1

Standard InChI Key:  YEWFXZWVJHXLMN-HWIQRONISA-N

Alternative Forms

1. Parent:

   

   ALA1408358

   PbTx-3-42-carboxylic-acid

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: 911.09

Molecular Weight (Monoisotopic): 910.4715

AlogP: 5.36

#Rotatable Bonds: 3

Polar Surface Area: 176.13

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.98

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 0.66

Aromatic Rings: ┄

Heavy Atoms: 65

QED Weighted: 0.21

Np Likeness Score: 2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays