(3S,6E,10E,14E,18E,22S)-2,3,22,23-Tetrahydroxy-2,6,10,15,19,23-hexamethyl-6,10,14,18-tetracosatetraene

ID: ALA5194490

Chembl Id: CHEMBL5194490

PubChem CID: 162894420

Max Phase: Preclinical

Molecular Formula: C30H54O4

Molecular Weight: 478.76

Names and Identifiers

Canonical SMILES:  C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O

Standard InChI:  InChI=1S/C30H54O4/c1-23(15-11-17-25(3)19-21-27(31)29(5,6)33)13-9-10-14-24(2)16-12-18-26(4)20-22-28(32)30(7,8)34/h13-14,17-18,27-28,31-34H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1

Standard InChI Key:  NPWAQSYSDCQSKY-OQSIWNGOSA-N

Alternative Forms

1. Parent:

   

   ALA5194490

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.76

Molecular Weight (Monoisotopic): 478.4022

AlogP: 6.94

#Rotatable Bonds: 17

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 1.27

References

1. Yazdani M, Béni Z, Dékány M, Szemerédi N, Spengler G, Hohmann J, Ványolós A..  (2022)  Triterpenes from Pholiota populnea as Cytotoxic Agents and Chemosensitizers to Overcome Multidrug Resistance of Cancer Cells.,  85  (4.0): [PMID:35293752] [10.1021/acs.jnatprod.1c01024]

Source

Source(1):

• Scientific Literature