Nodulisporic acid E

ID: ALA450791

PubChem CID: 44584353

Max Phase: Preclinical

Molecular Formula: C37H51NO3

Molecular Weight: 557.82

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nodulisporic Acid E | CHEMBL450791

Canonical SMILES:  CC(C)=CCc1cc2[nH]c3c(c2cc1CC=C(C)C)C[C@@H]1CC[C@H]2[C@](C)(CC/C=C(\C)C(=O)O)[C@@H](O)CC[C@]2(C)[C@@H]31

Standard InChI:  InChI=1S/C37H51NO3/c1-22(2)10-12-25-19-28-29-20-27-14-15-31-36(6,17-8-9-24(5)35(40)41)32(39)16-18-37(31,7)33(27)34(29)38-30(28)21-26(25)13-11-23(3)4/h9-11,19,21,27,31-33,38-39H,8,12-18,20H2,1-7H3,(H,40,41)/b24-9+/t27-,31-,32-,33+,36-,37-/m0/s1

Standard InChI Key:  MZNVFBWGMTXXDI-RDUGODHGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA450791

   NODULISPORIC ACID E

Molecule Features

Natural Product: No

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: 557.82

Molecular Weight (Monoisotopic): 557.3869

AlogP: 8.83

#Rotatable Bonds: 8

Polar Surface Area: 73.32

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.70

CX Basic pKa: ┄

CX LogP: 8.89

CX LogD: 6.25

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 2.28

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