NA

ID: ALA4515181

PubChem CID: 155539634

Max Phase: Preclinical

Molecular Formula: C42H56O9

Molecular Weight: 704.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@H]3CCC(C)(C)O[C@]34OC2=O)cc1OC(C)=O

Standard InChI:  InChI=1S/C42H56O9/c1-24(2)13-16-29-22-41-23-30(17-14-25(3)4)40(11,12)49-36(41)34(35(45)28-15-18-31(47-26(5)43)32(21-28)48-27(6)44)37(46)50-42(41)33(39(29,9)10)19-20-38(7,8)51-42/h13-15,18,21,29-30,33H,16-17,19-20,22-23H2,1-12H3/t29-,30+,33-,41+,42-/m1/s1

Standard InChI Key:  ANQVVDGVVSLEAV-RFEGKJPDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515181

   ---

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: 704.90

Molecular Weight (Monoisotopic): 704.3924

AlogP: 8.99

#Rotatable Bonds: 8

Polar Surface Area: 114.43

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.20

CX LogD: 8.20

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: 1.46

References

1. Lin X, Tian D, Fu Y, Li Y, Huang L, Gu W, Song J, Li Y, Ben-David Y, Wen M, Yuan C, Hao X..  (2019)  Synthesis of novel guttiferone E and xanthochymol derivatives with cytotoxicities by inducing cell apoptosis and arresting the cell cycle phase.,  162  [PMID:30500683] [10.1016/j.ejmech.2018.11.046]

Source

Source(1):

• Scientific Literature