ID: ALA5198610

Max Phase: Preclinical

Molecular Formula: C30H45NO9

Molecular Weight: 563.69

Representations

Canonical SMILES:  C/C=C/[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C

Standard InChI:  InChI=1S/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-13,15,19,22-23,25-27,30,32,34-36H,11,14,16H2,1-7H3,(H,31,33)/b10-8+,12-9+,17-13+,18-15+/t19-,22+,23+,25+,26-,27+,30+/m1/s1

Standard InChI Key:  KTKZCQSYWPZNJB-ISJUPAIISA-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: 563.69

Molecular Weight (Monoisotopic): 563.3094

AlogP: 2.89

#Rotatable Bonds: 13

Polar Surface Area: 150.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.88

CX Basic pKa: 2.94

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 1.94

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