Detalosylkrasilnikolide A

ID: ALA5285399

Chembl Id: CHEMBL5285399

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O)/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/C30H48O5/c1-10-20(4)29-24(8)16-23(7)27(32)17-26(31)22(6)15-19(3)14-18(2)12-11-13-21(5)28(33)25(9)30(34)35-29/h10-13,15-16,18,22,24-29,31-33H,14,17H2,1-9H3/b12-11+,19-15+,20-10+,21-13+,23-16+/t18-,22+,24+,25+,26+,27+,28-,29+/m0/s1

Standard InChI Key:  GNJRQPNRGTYFPA-GFZLUUDSSA-N

Alternative Forms

1. Parent:

   

   ALA5285399

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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: 488.71

Molecular Weight (Monoisotopic): 488.3502

AlogP: 5.68

#Rotatable Bonds: 1

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa:

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 2.17

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