methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate

ID: ALA4756456

PubChem CID: 162655825

Max Phase: Preclinical

Molecular Formula: C30H48O7

Molecular Weight: 520.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@]3(O)C(=O)C[C@]12C

Standard InChI:  InChI=1S/C30H48O7/c1-25(2,35)21-14-22(32)29(6)20(27(21,4)11-10-24(34)37-7)9-8-18-19-15-26(3,17-31)12-13-30(19,36)23(33)16-28(18,29)5/h8,19-22,31-32,35-36H,9-17H2,1-7H3/t19-,20+,21?,22-,26+,27+,28+,29-,30+/m0/s1

Standard InChI Key:  YZMVQGFWWWIYMU-NYVLNSLDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756456

   ---

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: 520.71

Molecular Weight (Monoisotopic): 520.3400

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 2.99

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