Heliojatrone D

ID: ALA5198171

PubChem CID: 168289586

Max Phase: Preclinical

Molecular Formula: C37H43NO9

Molecular Weight: 645.75

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1[C@H](C)[C@@H](C=C(C)C)C(=O)C[C@@H](OC(=O)c2cccnc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O

Standard InChI:  InChI=1S/C37H43NO9/c1-21(2)16-29-24(5)34(44-25(6)39)37(47-26(7)40)19-23(4)33(46-35(42)27-12-9-8-10-13-27)30(37)17-22(3)32(18-31(29)41)45-36(43)28-14-11-15-38-20-28/h8-17,20,23-24,29-30,32-34H,18-19H2,1-7H3/b22-17+/t23-,24-,29-,30+,32-,33+,34-,37-/m1/s1

Standard InChI Key:  JMGJXAAUINCICB-KWKKBUOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5198171

   ---

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: 645.75

Molecular Weight (Monoisotopic): 645.2938

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 135.16

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: 1.62

References

1. Zhou CG, Xiang ZN, Zhao N, Sun X, Hu ZF, Wu JL, Xia RF, Chen C, Su JC, Chen JC, Wan LS..  (2022)  Jatrophane Diterpenoids with Kv1.3 Ion Channel Inhibitory Effects from Euphorbia helioscopia.,  85  (4.0): [PMID:35245067] [10.1021/acs.jnatprod.1c00879]

Source

Source(1):

• Scientific Literature