12-acetoxyamoorastatin

ID: ALA4789549

PubChem CID: 162668564

Max Phase: Preclinical

Molecular Formula: C30H38O11

Molecular Weight: 574.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC1C(=O)[C@@H]2[C@@]34COC(O)[C@@](C)([C@H](OC(C)=O)C[C@@H]3O)[C@@H]4C[C@@H](O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C

Standard InChI:  InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24?,25?,26+,27+,28+,29+,30+/m0/s1

Standard InChI Key:  NAHTXVIXCMUDLF-XZEUDTBOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789549

   ---

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: 574.62

Molecular Weight (Monoisotopic): 574.2414

AlogP: 1.47

#Rotatable Bonds: 3

Polar Surface Area: 165.26

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa: ┄

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: 3.38

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