ID: ALA5086587

Max Phase: Preclinical

Molecular Formula: C20H28O2

Molecular Weight: 300.44

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C=C1CC/C=C(\C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32

Standard InChI:  InChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(15(3)19(21)22-17)9-11-20(18,4)10-8-13/h7,17-18H,1,5-6,8-12H2,2-4H3/b14-7+/t17-,18+,20-/m1/s1

Standard InChI Key:  VCFLGYKQUIAAOB-PCOJCTDQSA-N

Associated Targets(non-human)

Danio rerio 3092 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

Properties

Molecular Weight: 300.44Molecular Weight (Monoisotopic): 300.2089AlogP: 5.11#Rotatable Bonds: 0
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.92CX LogD: 4.92
Aromatic Rings: 0Heavy Atoms: 22QED Weighted: 0.46Np Likeness Score: 3.07

References

1. Han X, Luo X, Xue L, van Ofwegen L, Zhang W, Liu K, Zhang Y, Tang X, Li P, Li G..  (2022)  Dolabellane Diterpenes and Elemane Alkaloids from the Soft Coral Clavularia inflata Collected in the South China Sea.,  85  (1.0): [PMID:35018782] [10.1021/acs.jnatprod.1c01103]

Source