ID: ALA4520920

Max Phase: Preclinical

Molecular Formula: C38H50O6

Molecular Weight: 602.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O

Standard InChI:  InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1

Standard InChI Key:  KXTNVBQRLRYVCO-OGHRFRAUSA-N

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

Properties

Molecular Weight: 602.81

Molecular Weight (Monoisotopic): 602.3607

AlogP: 8.59

#Rotatable Bonds: 8

Polar Surface Area: 100.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.47

CX Basic pKa:

CX LogP: 8.73

CX LogD: 8.46

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 2.18

References

1. Kishore N, Kumar P, Shanker K, Verma AK..  (2019)  Human disorders associated with inflammation and the evolving role of natural products to overcome.,  179  [PMID:31255927] [10.1016/j.ejmech.2019.06.034]

2. Sukandar ER,Kaennakam S,Aree T,Nöst X,Rassamee K,Bauer R,Siripong P,Ersam T,Tip-Pyang S.  (2020)  Picrorhizones A-H, Polyprenylated Benzoylphloroglucinols from the Stem Bark of Garcinia picrorhiza.,  83  (7.0): [PMID:32627543] [10.1021/acs.jnatprod.9b01106]

3. Xu ZH, Grossman RB, Qiu YF, Luo Y, Lan T, Yang XW..  (2022)  Polycyclic Polyprenylated Acylphloroglucinols Bearing a Lavandulyl-Derived Substituent from Garcinia xanthochymus Fruits.,  85  (12.0): [PMID:36461923] [10.1021/acs.jnatprod.2c00888]

4. Phang Y, Wang X, Lu Y, Fu W, Zheng C, Xu H..  (2020)  Bicyclic polyprenylated acylphloroglucinols and their derivatives: structural modification, structure-activity relationship, biological activity and mechanism of action.,  205  [PMID:32791400] [10.1016/j.ejmech.2020.112646]

Source

Source(1):

• Scientific Literature