Pholiol B

ID: ALA5205666

Chembl Id: CHEMBL5205666

PubChem CID: 168296476

Max Phase: Preclinical

Molecular Formula: C39H60O10

Molecular Weight: 688.90

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(C(=O)C[C@H]2C(C)(C)[C@H]1OC(C)=O)[C@]1(C)CC[C@H]([C@H](C)CCC(=O)C(C)(C)O)[C@@]1(C)CC3

Standard InChI:  InChI=1S/C39H60O10/c1-22(12-13-29(42)35(5,6)45)24-14-17-39(10)32-25(15-16-38(24,39)9)37(8)19-27(49-31(44)21-36(7,46)20-30(43)47-11)33(48-23(2)40)34(3,4)28(37)18-26(32)41/h22,24,27-28,33,45-46H,12-21H2,1-11H3/t22-,24-,27-,28+,33+,36-,37-,38-,39+/m1/s1

Standard InChI Key:  QLOQWHPLYUPMRI-UTXPPSJWSA-N

Alternative Forms

1. Parent:

   

   ALA5205666

   ---

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: 688.90

Molecular Weight (Monoisotopic): 688.4186

AlogP: 5.83

#Rotatable Bonds: 11

Polar Surface Area: 153.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.50

CX Basic pKa:

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.20

Np Likeness Score: 2.66

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