Trichoverritone

ID: ALA4540831

PubChem CID: 155550624

Max Phase: Preclinical

Molecular Formula: C35H46O11

Molecular Weight: 642.74

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@@]31CO1

Standard InChI:  InChI=1S/C35H46O11/c1-22-9-12-34(20-43-31(39)16-23(2)10-13-36)28(15-22)45-29-18-27(33(34,4)35(29)21-44-35)46-30(38)8-6-5-7-26(24(3)37)41-14-11-25-17-32(40)42-19-25/h5-8,15-17,24,26-29,36-37H,9-14,18-21H2,1-4H3/b7-5+,8-6-,23-16+/t24-,26-,27-,28-,29-,33-,34-,35-/m1/s1

Standard InChI Key:  SBZMQFWYHDOLHG-OYEGYCAPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4540831

    ---

Associated Targets(Human)

BT-549 (31254 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCC70 (557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-468 (9477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 642.74Molecular Weight (Monoisotopic): 642.3040AlogP: 3.19#Rotatable Bonds: 14
Polar Surface Area: 150.35Molecular Species: NEUTRALHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.16CX Basic pKa: CX LogP: 3.05CX LogD: 2.62
Aromatic Rings: Heavy Atoms: 46QED Weighted: 0.07Np Likeness Score: 3.11

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