ID: ALA3793766

Max Phase: Preclinical

Molecular Formula: C30H50O8

Molecular Weight: 538.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H50O8/c1-14(2)25(33)18(6)22(32)12-20(31)10-9-15(3)23-17(5)13-30(8)24(21(23)11-16(4)29(37)38)19(7)26(34)27(35)28(30)36/h9,11,13-14,18-28,31-36H,10,12H2,1-8H3,(H,37,38)/b15-9+,16-11+/t18-,19+,20-,21-,22+,23+,24+,25-,26-,27-,28+,30-/m0/s1

Standard InChI Key:  CIYLRXJOTVCFNF-UVMRASCZSA-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: 538.72

Molecular Weight (Monoisotopic): 538.3506

AlogP: 2.67

#Rotatable Bonds: 10

Polar Surface Area: 158.68

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.40

CX Basic pKa:

CX LogP: 1.79

CX LogD: -1.10

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: 2.09

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