3beta,6beta,19alpha,23-tetrahydroxyolean-12-en-28-oic acid

ID: ALA4467325

PubChem CID: 155532755

Max Phase: Preclinical

Molecular Formula: C30H48O6

Molecular Weight: 504.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1O

Standard InChI:  InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-19-26(3)10-9-20(33)27(4,16-31)22(26)18(32)15-29(19,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30+/m1/s1

Standard InChI Key:  AWZFLHHIQVOKDV-JHHOYTOVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467325

   ---

Molecule Features

Natural Product: Yes

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: 504.71

Molecular Weight (Monoisotopic): 504.3451

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 118.22

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.55

CX Basic pKa: ┄

CX LogP: 2.85

CX LogD: 0.09

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 3.31

References

1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS..  (2019)  Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities.,  82  (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463]

2. Cao YG, Zhang YL, Zeng MN, Qi M, Ren YJ, Liu YL, Zhao X, Zheng XK, Feng WS..  (2020)  Renoprotective Mono- and Triterpenoids from the Fruit of Gardenia jasminoides.,  83  (4): [PMID:32141747] [10.1021/acs.jnatprod.9b01119]

Source

Source(1):

• Scientific Literature