1beta,17beta-Dihydroxy-11alpha-methoxy-3,16-dioxo-28-norolean-12-ene

ID: ALA4790912

PubChem CID: 162672203

Max Phase: Preclinical

Molecular Formula: C30H46O5

Molecular Weight: 486.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(O)C(=O)C[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]3(C)[C@@H]12

Standard InChI:  InChI=1S/C30H46O5/c1-25(2)11-12-30(34)18(15-25)17-13-19(35-8)24-27(5,28(17,6)16-23(30)33)10-9-20-26(3,4)21(31)14-22(32)29(20,24)7/h13,18-20,22,24,32,34H,9-12,14-16H2,1-8H3/t18-,19+,20-,22+,24-,27+,28+,29+,30+/m0/s1

Standard InChI Key:  IKANZLKEKNCEGB-DTLFXVNBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790912

   ---

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: 486.69

Molecular Weight (Monoisotopic): 486.3345

AlogP: 4.88

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: 3.28

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