Sarcotragusolide C

ID: ALA5277593

Chembl Id: CHEMBL5277593

Max Phase: Preclinical

Molecular Formula: C25H38O3

Molecular Weight: 386.58

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@]1(C)C[C@H](O)C1=CC(=O)OC1

Standard InChI:  InChI=1S/C25H38O3/c1-16-7-8-18-19(9-10-21-23(2,3)11-6-12-24(18,21)4)25(16,5)14-20(26)17-13-22(27)28-15-17/h9,13,16,18,20-21,26H,6-8,10-12,14-15H2,1-5H3/t16-,18-,20+,21-,24+,25-/m1/s1

Standard InChI Key:  RMEXTZPUFQZZCC-RYAQLQEPSA-N

Alternative Forms

  1. Parent:

    ALA5277593

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Associated Targets(Human)

K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ASPC1 (1310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
H69AR (106 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 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: 386.58Molecular Weight (Monoisotopic): 386.2821AlogP: 5.44#Rotatable Bonds: 3
Polar Surface Area: 46.53Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.76CX Basic pKa: CX LogP: 5.11CX LogD: 3.48
Aromatic Rings: Heavy Atoms: 28QED Weighted: 0.52Np Likeness Score: 3.47

References

1. Xu J, Wang M, Liu Z, Zhang W, Ma J, Li G, Li P..  (2023)  Terpenoids from the Sponge Sarcotragus sp. Collected in the South China Sea.,  86  (2.0): [PMID:36734533] [10.1021/acs.jnatprod.2c00937]

Source