Quafrinoic acid

ID: ALA4555998

PubChem CID: 21672630

Max Phase: Preclinical

Molecular Formula: C30H44O5

Molecular Weight: 484.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C30H44O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-21,23H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,23+,27+,28-,29+,30-/m1/s1

Standard InChI Key:  FMSFBVNDANCOGZ-UTNBSYOWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555998

   3-Oxours-12-ene-27a,28-dioic acid

Molecule Features

Natural Product: Yes

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: 484.68

Molecular Weight (Monoisotopic): 484.3189

AlogP: 6.36

#Rotatable Bonds: 2

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 0.77

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: 2.98

References

1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS..  (2019)  Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities.,  82  (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463]

Source

Source(1):

• Scientific Literature