ID: ALA4454458

Max Phase: Preclinical

Molecular Formula: C25H26O7

Molecular Weight: 438.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1

Standard InChI:  InChI=1S/C25H26O7/c1-14(2)9-10-32-21-8-6-16(12-20(21)28)23-22(30-3)13-17(25(31-4)24(23)29)15-5-7-18(26)19(27)11-15/h5-9,11-13,26-29H,10H2,1-4H3

Standard InChI Key:  BAJXGZAFNOHQFY-UHFFFAOYSA-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: 438.48

Molecular Weight (Monoisotopic): 438.1679

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.88

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 1.34

References

1. Zhou G, Chen X, Zhang X, Che Q, Zhang G, Zhu T, Gu Q, Li D..  (2020)  Prenylated p-Terphenyls from a Mangrove Endophytic Fungus, Aspergillus candidus LDJ-5.,  83  (1): [PMID:31904949] [10.1021/acs.jnatprod.9b00004]

Source

Source(1):

• Scientific Literature