ID: ALA2234472

Max Phase: Preclinical

Molecular Formula: C64H62O14

Molecular Weight: 1055.19

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2CC(=O)C3=C(C2)OC2=C(C(=O)CC(c4ccc(OC)c(OC)c4)C2)C3c2ccc(C3C4=C(CC(c5ccc(OC)c(OC)c5)CC4=O)OC4=C3C(=O)CC(c3ccc(OC)c(OC)c3)C4)cc2)cc1OC

Standard InChI:  InChI=1S/C64H62O14/c1-69-47-17-13-35(25-51(47)73-5)39-21-43(65)61-55(29-39)77-56-30-40(36-14-18-48(70-2)52(26-36)74-6)22-44(66)62(56)59(61)33-9-11-34(12-10-33)60-63-45(67)23-41(37-15-19-49(71-3)53(27-37)75-7)31-57(63)78-58-32-42(24-46(68)64(58)60)38-16-20-50(72-4)54(28-38)76-8/h9-20,25-28,39-42,59-60H,21-24,29-32H2,1-8H3

Standard InChI Key:  PPGIKGGOEWDGJM-UHFFFAOYSA-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: 1055.19

Molecular Weight (Monoisotopic): 1054.4140

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kaya M, Basar E, Colak F.  (2011)  Synthesis and antimicrobial activity of some bisoctahydroxanthene-1,8-dione derivatives,  20  (8): [10.1007/s00044-010-9459-2]

Source

Source(1):

• Scientific Literature