7-Hydroxypaxilline-13-ene

ID: ALA4470062

Chembl Id: CHEMBL4470062

PubChem CID: 145721022

Max Phase: Preclinical

Molecular Formula: C27H31NO4

Molecular Weight: 433.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@H]1O[C@@]2(O)CC[C@@]3(C)C(=CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O

Standard InChI:  InChI=1S/C27H31NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,10,14-15,23,28,30-31H,9,11-13H2,1-4H3/t15-,23-,25-,26+,27-/m0/s1

Standard InChI Key:  ALCLUXFHTOCAMM-MQEXBILOSA-N

Alternative Forms

  1. Parent:

    ALA4470062

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Associated Targets(Human)

A2780 (11979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
J82 (505 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SGC-7901 (2773 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L5178Y (1809 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 433.55Molecular Weight (Monoisotopic): 433.2253AlogP: 4.08#Rotatable Bonds: 1
Polar Surface Area: 82.55Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.38CX Basic pKa: CX LogP: 3.80CX LogD: 3.80
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.63Np Likeness Score: 1.98

References

1. Ariantari NP, Ancheeva E, Wang C, Mándi A, Knedel TO, Kurtán T, Chaidir C, Müller WEG, Kassack MU, Janiak C, Daletos G, Proksch P..  (2019)  Indole Diterpenoids from an Endophytic Penicillium sp.,  82  (6): [PMID:31117519] [10.1021/acs.jnatprod.8b00723]
2. Zhou LM, Kong FD, Fan P, Ma QY, Xie QY, Li JH, Zheng HZ, Zheng ZH, Yuan JZ, Dai HF, Luo DQ, Zhao YX..  (2019)  Indole-Diterpenoids with Protein Tyrosine Phosphatase Inhibitory Activities from the Marine-Derived Fungus Penicillium sp. KFD28.,  82  (9): [PMID:31469560] [10.1021/acs.jnatprod.9b00620]

Source