12-hydroxyamoorastatone

ID: ALA4748991

PubChem CID: 162650205

Max Phase: Preclinical

Molecular Formula: C28H36O10

Molecular Weight: 532.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](O)C(=O)[C@@H]13

Standard InChI:  InChI=1S/C28H36O10/c1-12(29)38-19-9-18(32)28-11-37-24(35)26(19,3)16(28)8-17(31)27(4)21-15(30)7-14(13-5-6-36-10-13)25(21,2)23(34)20(33)22(27)28/h5-6,10,14,16-19,21-24,31-32,34-35H,7-9,11H2,1-4H3/t14-,16-,17+,18-,19+,21+,22-,23-,24?,25-,26+,27-,28+/m0/s1

Standard InChI Key:  JOQZKEFBHIMDMX-JIOZLIPLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4748991

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.59

Molecular Weight (Monoisotopic): 532.2308

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 163.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: ┄

CX LogP: -0.38

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 3.04

References

1. Ren Y,Kinghorn AD.  (2020)  Development of Potential Antitumor Agents from the Scaffolds of Plant-Derived Terpenoid Lactones.,  63  (24.0): [PMID:33289552] [10.1021/acs.jmedchem.0c01449]

Source

Source(1):

• Scientific Literature