16alpha-acetoxycalotropin

ID: ALA4519007

Chembl Id: CHEMBL4519007

PubChem CID: 155541548

Max Phase: Preclinical

Molecular Formula: C31H42O12

Molecular Weight: 606.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)[C@H]3C[C@@H](O)[C@]2(C)[C@H]1C1=CC(=O)OC1

Standard InChI:  InChI=1S/C31H42O12/c1-14-6-24(35)31(38)27(40-14)42-20-8-17-4-5-18-19(29(17,13-32)10-21(20)43-31)9-23(34)28(3)26(16-7-25(36)39-12-16)22(41-15(2)33)11-30(18,28)37/h7,13-14,17-24,26-27,34-35,37-38H,4-6,8-12H2,1-3H3/t14-,17+,18-,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1

Standard InChI Key:  NIRHAZWLXMXEHM-BFJLCYLWSA-N

Alternative Forms

1. Parent:

   

   ALA4519007

   ---

Molecule Features

Natural Product: No

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: 606.67

Molecular Weight (Monoisotopic): 606.2676

AlogP: 0.51

#Rotatable Bonds: 3

Polar Surface Area: 178.28

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: -0.21

CX LogD: -0.21

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 3.26

References

1. Hosseini SH, Masullo M, Cerulli A, Martucciello S, Ayyari M, Pizza C, Piacente S..  (2019)  Antiproliferative Cardenolides from the Aerial Parts of Pergularia tomentosa.,  82  (1): [PMID:30629433] [10.1021/acs.jnatprod.8b00630]

Source

Source(1):

• Scientific Literature