13beta-28-Epoxy-22alpha,23-dihydroxyolean-3,16-dione

ID: ALA2420024

PubChem CID: 72375824

Max Phase: Preclinical

Molecular Formula: C30H46O5

Molecular Weight: 486.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@@H]2[C@]3(CO[C@@]24CC[C@@H]2[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]2(C)[C@]4(C)CC3=O)[C@@H](O)C1

Standard InChI:  InChI=1S/C30H46O5/c1-24(2)13-20-29(22(33)14-24)17-35-30(20)12-8-19-25(3)10-9-21(32)26(4,16-31)18(25)7-11-27(19,5)28(30,6)15-23(29)34/h18-20,22,31,33H,7-17H2,1-6H3/t18-,19-,20-,22+,25+,26+,27-,28+,29-,30+/m1/s1

Standard InChI Key:  YETGYQIKUDKAEF-BCTIHHIESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2420024

   (1S,4S,5R,8R,9R,13R,14R,17S,18R,22S)-22-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-dione

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: 486.69

Molecular Weight (Monoisotopic): 486.3345

AlogP: 4.71

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: 3.15

References

1. He Z, Liang F, Lu J, Pan Y..  (2013)  Cytotoxic triterpenoids from Lysimachia parvifolia.,  67  [PMID:23911853] [10.1016/j.ejmech.2013.06.043]

Source

Source(1):

• Scientific Literature