12'-episatratoxin H

ID: ALA4525219

PubChem CID: 155519648

Max Phase: Preclinical

Molecular Formula: C29H36O9

Molecular Weight: 528.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]5([C@H](C)O)OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1)[C@@H]5O

Standard InChI:  InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5+,19-13+/t18-,20+,21+,22+,25-,26+,27+,28+,29+/m0/s1

Standard InChI Key:  MUACSCLQRGEGOE-DMIOSSLZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525219

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.60

Molecular Weight (Monoisotopic): 528.2359

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 124.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.18

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 3.05

References

1. Lee SR, Seok S, Ryoo R, Choi SU, Kim KH..  (2019)  Macrocyclic Trichothecene Mycotoxins from a Deadly Poisonous Mushroom, Podostroma cornu-damae.,  82  (1): [PMID:30457333] [10.1021/acs.jnatprod.8b00823]

Source

Source(1):

• Scientific Literature