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3beta-hydroxy-25-methylenecycloartan-24-ol

ID: ALA4161026

Chembl Id: CHEMBL4161026

PubChem CID: 145958169

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(C)C(O)CCC(C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

Standard InChI:  InChI=1S/C30H50O3/c1-18(2)21(31)9-8-19(3)20-10-12-28(7)23-16-22(32)25-26(4,5)24(33)11-13-30(25)17-29(23,30)15-14-27(20,28)6/h19-25,31-33H,1,8-17H2,2-7H3/t19?,20-,21?,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1

Standard InChI Key:  PBSZZQGTAZVOGX-HQIIUKTQSA-N

Alternative Forms

  1. Parent:

    ALA4161026

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Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Spodoptera litura (1708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 458.73Molecular Weight (Monoisotopic): 458.3760AlogP: 6.11#Rotatable Bonds: 5
Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.07CX LogD: 5.07
Aromatic Rings: 0Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: 3.67

References

1. Reddy SD, Siva B, Phani Babu VS, Vijaya M, Nayak VL, Mandal R, Tiwari AK, Shashikala P, Babu KS..  (2017)  New cycloartane type-triterpenoids from the areal parts of Caragana sukiensis and their biological activities.,  136  [PMID:28482219] [10.1016/j.ejmech.2017.04.065]

Source