12'-episatratoxin H

ID: ALA4551089

Chembl Id: CHEMBL4551089

PubChem CID: 155555160

Max Phase: Preclinical

Molecular Formula: C29H38O9

Molecular Weight: 530.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[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/C29H38O9/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/h4,6,12-13,18,20-22,25,30,33H,5,7-11,14-16H2,1-3H3/b6-4-,19-13+/t18-,20+,21+,22+,25-,26+,27+,28-,29-/m0/s1

Standard InChI Key:  ALOUDRBVNVHLJD-ODMQFXLVSA-N

Alternative Forms

  1. Parent:

    ALA4551089

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Associated Targets(Human)

K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW 1116 (147 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: 530.61Molecular Weight (Monoisotopic): 530.2516AlogP: 2.29#Rotatable Bonds: 1
Polar Surface Area: 124.05Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.24CX Basic pKa: CX LogP: 2.00CX LogD: 2.00
Aromatic Rings: Heavy Atoms: 38QED Weighted: 0.30Np Likeness Score: 3.09

References

1. Shen L, Ai CZ, Song YC, Wang FW, Jiao RH, Zhang AH, Man HZ, Tan RX..  (2019)  Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum.,  82  (6): [PMID:31117520] [10.1021/acs.jnatprod.8b01034]

Source