ID: ALA5276777

Max Phase: Preclinical

Molecular Formula: C30H44O11

Molecular Weight: 580.67

Representations

Canonical SMILES:  CC1CCC/C=C/[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O

Standard InChI:  InChI=1S/C30H44O11/c1-19-11-5-2-9-15-23-26(34)22(32)17-21(39-23)14-8-3-6-12-20(13-7-4-10-16-25(33)38-19)40-30-29(37)28(36)27(35)24(18-31)41-30/h3-4,6-10,12,15-16,19-24,26-32,34-37H,2,5,11,13-14,17-18H2,1H3/b7-4+,8-3-,12-6+,15-9+,16-10-/t19?,20-,21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1

Standard InChI Key:  UJGOPUMKVFREMX-AMXPNXBKSA-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: 580.67

Molecular Weight (Monoisotopic): 580.2884

AlogP: 0.73

#Rotatable Bonds: 3

Polar Surface Area: 175.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 1.12

CX LogD: 1.12

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 2.49

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature