ID: ALA3793212

Max Phase: Preclinical

Molecular Formula: C32H54O7

Molecular Weight: 550.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C[C@@]2(C)[C@@H]([C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C)[C@@H](C)CC[C@H]2O

Standard InChI:  InChI=1S/C32H54O7/c1-17(2)30(37)22(7)26(35)15-24(34)14-23(33)11-9-18(3)28-21(6)16-32(8)27(36)12-10-19(4)29(32)25(28)13-20(5)31(38)39/h9,13,16-17,19,22-30,33-37H,10-12,14-15H2,1-8H3,(H,38,39)/b18-9+,20-13+/t19-,22-,23-,24+,25-,26+,27+,28+,29+,30-,32+/m0/s1

Standard InChI Key:  FIFPQTSKJBGJEM-RORVHTCTSA-N

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

Properties

Molecular Weight: 550.78

Molecular Weight (Monoisotopic): 550.3870

AlogP: 4.48

#Rotatable Bonds: 12

Polar Surface Area: 138.45

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.59

CX Basic pKa:

CX LogP: 3.29

CX LogD: 0.56

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: 2.10

References

1. Nong XH, Zhang XY, Xu XY, Wang J, Qi SH..  (2016)  Nahuoic Acids B-E, Polyhydroxy Polyketides from the Marine-Derived Streptomyces sp. SCSGAA 0027.,  79  (1): [PMID:26684286] [10.1021/acs.jnatprod.5b00805]

Source

Source(1):

• Scientific Literature