Phytohabitol C

ID: ALA5192901

Chembl Id: CHEMBL5192901

PubChem CID: 168286582

Max Phase: Preclinical

Molecular Formula: C33H54O5

Molecular Weight: 530.79

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CC)C(=O)O1

Standard InChI:  InChI=1S/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3/b21-13+,22-15+,23-20+,24-10+,25-14+/t26-,27+,28+,29-,30-,31-,32-/m1/s1

Standard InChI Key:  JRUYJIJSJUQHGO-SVHFCLBESA-N

Alternative Forms

  1. Parent:

    ALA5192901

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Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kocuria rhizophila (337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
3Y1 cell line (119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 530.79Molecular Weight (Monoisotopic): 530.3971AlogP: 6.99#Rotatable Bonds: 14
Polar Surface Area: 86.99Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.93CX Basic pKa: CX LogP: 6.45CX LogD: 6.45
Aromatic Rings: 0Heavy Atoms: 38QED Weighted: 0.13Np Likeness Score: 2.29

References

1. Saito S, Xiaohanyao Y, Zhou T, Nakajima-Shimada J, Tashiro E, Triningsih DW, Harunari E, Oku N, Igarashi Y..  (2022)  Phytohabitols A-C, δ-Lactone-Terminated Polyketides from an Actinomycete of the Genus Phytohabitans.,  85  (7.0): [PMID:35708315] [10.1021/acs.jnatprod.2c00137]

Source