ID: ALA5205666

Max Phase: Preclinical

Molecular Formula: C39H60O10

Molecular Weight: 688.90

Representations

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

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

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