ID: ALA4797839

Max Phase: Preclinical

Molecular Formula: C38H50O7

Molecular Weight: 618.81

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@H]1C[C@@H](C[C@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@@]4(C[C@@H](C(C)(C)O)OC4=C(C(=O)c4ccc(O)c(O)c4)C2=O)C3=O)C1(C)C

Standard InChI:  InChI=1S/C38H50O7/c1-20(2)11-13-23-17-37(18-24-16-25(21(3)4)34(24,5)6)31(42)29(30(41)22-12-14-26(39)27(40)15-22)32-38(33(37)43,35(23,7)8)19-28(45-32)36(9,10)44/h11-15,20,23-25,28,39-40,44H,3,16-19H2,1-2,4-10H3/b13-11+/t23-,24+,25-,28+,37-,38-/m1/s1

Standard InChI Key:  VHLSZHMRAIIHQI-KANKSMCYSA-N

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

Properties

Molecular Weight: 618.81

Molecular Weight (Monoisotopic): 618.3557

AlogP: 7.11

#Rotatable Bonds: 8

Polar Surface Area: 121.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.47

CX Basic pKa:

CX LogP: 7.32

CX LogD: 7.05

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: 2.11

References

1. 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]

Source

Source(1):

• Scientific Literature