ID: ALA5198825

Max Phase: Preclinical

Molecular Formula: C33H48O5

Molecular Weight: 524.74

Representations

Canonical SMILES:  CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@]1(C)C[C@H]2C3=C4[C@@H](C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)[C@H](C(=O)O)[C@H]2C(=O)O

Standard InChI:  InChI=1S/C33H48O5/c1-17(2)18(3)8-9-19(4)33(7)16-23-27(30(37)38)26(29(35)36)22-15-20-14-21(34)10-12-31(20,5)24-11-13-32(33,6)28(23)25(22)24/h8-9,15,17-19,21-24,26-27,34H,10-14,16H2,1-7H3,(H,35,36)(H,37,38)/b9-8+/t18-,19+,21-,22+,23+,24-,26-,27-,31-,32-,33+/m0/s1

Standard InChI Key:  IFAUXFPXVJESNQ-UKWKPLJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 524.74

Molecular Weight (Monoisotopic): 524.3502

AlogP: 6.73

#Rotatable Bonds: 6

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.85

CX Basic pKa:

CX LogP: 5.44

CX LogD: 1.44

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: 1.88

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature