SID17504674

ID: ALA1508930

Chembl Id: CHEMBL1508930

Cas Number: 100198-09-2

PubChem CID: 12004524

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1

Standard InChI Key:  DCGUKHULKAAOPB-QBLSGNHRSA-N

Alternative Forms

1. Parent:

   

   ALA1508930

   Piscidinol A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.03

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: 3.42

References

1. PubChem BioAssay data set, 

2. Bai W, Yang HY, Jiao XZ, Feng KN, Chen JJ, Gao K..  (2018)  Structurally Diverse Highly Oxygenated Triterpenoids from the Roots of Ailanthus altissima and Their Cytotoxicity.,  81  (8): [PMID:30106297] [10.1021/acs.jnatprod.8b00208]

3. Wang GC, Yu JH, Shen Y, Leng Y, Zhang H, Yue JM..  (2016)  Limonoids and Triterpenoids as 11β-HSD1 Inhibitors from Walsura robusta.,  79  (4): [PMID:26936592] [10.1021/acs.jnatprod.5b00952]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays