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21-Dehyrodichapetalin Q

ID: ALA3261942

Chembl Id: CHEMBL3261942

PubChem CID: 71599469

Max Phase: Preclinical

Molecular Formula: C38H50O5

Molecular Weight: 586.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=C\[C@H]1C[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)C(=O)O1)CO

Standard InChI:  InChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3/b23-17+/t26-,27-,28-,29-,31+,32+,33+,35-,36+,37-,38-/m0/s1

Standard InChI Key:  YFMGTUBEDZUBRT-JQRZNMFWSA-N

Associated Targets(non-human)

Spodoptera exigua (540 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Panagrellus redivivus (38 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: 586.81Molecular Weight (Monoisotopic): 586.3658AlogP: 7.11#Rotatable Bonds: 4
Polar Surface Area: 75.99Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 5.39CX LogD: 5.39
Aromatic Rings: 1Heavy Atoms: 43QED Weighted: 0.29Np Likeness Score: 3.08

References

1. Jing SX, Luo SH, Li CH, Hua J, Wang YL, Niu XM, Li XN, Liu Y, Huang CS, Wang Y, Li SH..  (2014)  Biologically active dichapetalins from Dichapetalum gelonioides.,  77  (4): [PMID:24597894] [10.1021/np400971r]

Source