Krasilnikolide B

ID: ALA5284934

Chembl Id: CHEMBL5284934

Max Phase: Preclinical

Molecular Formula: C37H60O9

Molecular Weight: 648.88

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H60O9/c1-11-28(12-2)35-25(8)18-24(7)30(39)19-29(38)23(6)17-21(4)16-20(3)14-13-15-22(5)34(26(9)36(43)45-35)46-37-33(42)32(41)31(40)27(10)44-37/h11,13-15,17-18,20,23,25-27,29-35,37-42H,12,16,19H2,1-10H3/b14-13+,21-17+,22-15+,24-18+,28-11+/t20-,23+,25+,26+,27-,29+,30+,31+,32+,33+,34-,35-,37-/m0/s1

Standard InChI Key:  MPRFCCZUXDZJNN-FPUXJLNASA-N

Alternative Forms

1. Parent:

   

   ALA5284934

   ---

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

Calculated Properties

Molecular Weight: 648.88

Molecular Weight (Monoisotopic): 648.4237

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 145.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: 2.18

References

1. Lu S, Zhou T, Fukaya K, Harunari E, Oku N, Urabe D, Igarashi Y..  (2022)  Krasilnikolides A and B and Detalosylkrasilnikolide A, Cytotoxic 20-Membered Macrolides from the Genus Krasilnikovia: Assignment of Anomeric Configuration by J-Based Configuration Analysis.,  85  (12.0): [PMID:36482689] [10.1021/acs.jnatprod.2c00781]

Source

Source(1):

• Scientific Literature