nodulisporic acid A12

ID: ALA446320

Chembl Id: CHEMBL446320

PubChem CID: 44584351

Max Phase: Preclinical

Molecular Formula: C43H55NO8

Molecular Weight: 713.91

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nodulisporic Acid A12 | nodulisporic acid A12|CHEMBL446320

Canonical SMILES:  C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@@H]2[C@]1(C)CC[C@]1(O)O[C@H]([C@H](O)[C@H](C)C(=O)O)C[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O

Standard InChI:  InChI=1S/C43H55NO8/c1-19(2)31-35(47)29-28-22(25-17-38(4,5)52-39(6,7)30(25)34(28)46)16-23-24-15-21-11-12-27-40(8,42(21,10)36(24)44(31)32(23)29)13-14-43(50)41(27,9)18-26(51-43)33(45)20(3)37(48)49/h16-17,20-21,26-27,30-31,33-34,45-46,50H,1,11-15,18H2,2-10H3,(H,48,49)/t20-,21-,26-,27+,30+,31-,33+,34+,40-,41-,42+,43-/m0/s1

Standard InChI Key:  UVWBKHSYPWQMOP-KRNOYFLTSA-N

Alternative Forms

1. Parent:

   

   ALA446320

   NODULISPORIC ACID A12

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 713.91

Molecular Weight (Monoisotopic): 713.3928

AlogP: 6.79

#Rotatable Bonds: 4

Polar Surface Area: 138.45

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.31

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.25

Np Likeness Score: 2.94

References

1. Singh SB, Ondeyka JG, Jayasuriya H, Zink DL, Ha SN, Dahl-Roshak A, Greene J, Kim JA, Smith MM, Shoop W, Tkacz JS..  (2004)  Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships.,  67  (9): [PMID:15387649] [10.1021/np0498455]

Source

Source(1):

• Scientific Literature