(-)-Applanatumine B

ID: ALA5201538

PubChem CID: 168290629

Max Phase: Preclinical

Molecular Formula: C33H32O13

Molecular Weight: 636.61

Names and Identifiers

Canonical SMILES:  CO[C@@H]1OC(=O)[C@]2(CC(=O)c3cc(O)ccc3O)C[C@H]3[C@H](C/C=C(\CC(=O)c4cc(O)ccc4O)C(=O)O)C(C=O)=CO[C@H]3[C@]12C

Standard InChI:  InChI=1S/C33H32O13/c1-32-28-23(12-33(32,30(43)46-31(32)44-2)13-27(40)22-11-19(36)5-8-25(22)38)20(17(14-34)15-45-28)6-3-16(29(41)42)9-26(39)21-10-18(35)4-7-24(21)37/h3-5,7-8,10-11,14-15,20,23,28,31,35-38H,6,9,12-13H2,1-2H3,(H,41,42)/b16-3+/t20-,23+,28-,31-,32-,33-/m1/s1

Standard InChI Key:  KIJOMZNSCFYRJG-TTXSWUFKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201538

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 636.61

Molecular Weight (Monoisotopic): 636.1843

AlogP: 3.40

#Rotatable Bonds: 11

Polar Surface Area: 214.19

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: 1.47

References

1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H..  (2021)  Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets.,  209  [PMID:33032085] [10.1016/j.ejmech.2020.112860]

Source

Source(1):

• Scientific Literature