Methyl 7beta,17beta,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate

ID: ALA4776228

PubChem CID: 162643814

Max Phase: Preclinical

Molecular Formula: C30H46O6

Molecular Weight: 502.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@]32C)[C@@]1(C)CCC(=O)OC

Standard InChI:  InChI=1S/C30H46O6/c1-18(2)20-14-23(32)29(6)22(27(20,4)11-10-25(34)36-7)9-8-19-21-15-26(3,17-31)12-13-30(21,35)24(33)16-28(19,29)5/h8,20-23,31-32,35H,1,9-17H2,2-7H3/t20-,21-,22+,23-,26+,27-,28+,29-,30+/m0/s1

Standard InChI Key:  NJHPJMZBOYLZTA-BNQSOEFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776228

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.69

Molecular Weight (Monoisotopic): 502.3294

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 3.06

References

1. Cho HM,Ha TK,Doan TP,Dhodary B,An JP,Lee BW,Yang JL,Oh WK.  (2020)  Neuroprotective Effects of Triterpenoids from Camellia japonica against Amyloid β-Induced Neuronal Damage.,  83  (7.0): [PMID:32569471] [10.1021/acs.jnatprod.9b00964]

Source

Source(1):

• Scientific Literature