ID: ALA4854315

Max Phase: Preclinical

Molecular Formula: C19H22O7

Molecular Weight: 362.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C[C@@H](O)[C@H]2[C@](O)(CC[C@]3(O)C(=O)c4c(O)cccc4[C@H](O)[C@@]23O)C1

Standard InChI:  InChI=1S/C19H22O7/c1-9-7-12(21)14-17(24,8-9)5-6-18(25)16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)26/h2-4,7,12,14-15,20-22,24-26H,5-6,8H2,1H3/t12-,14+,15+,17+,18+,19+/m1/s1

Standard InChI Key:  MFRIJNSUVKFENJ-DCYJUTBRSA-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: 362.38

Molecular Weight (Monoisotopic): 362.1366

AlogP: -0.06

#Rotatable Bonds: 0

Polar Surface Area: 138.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.26

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: 2.35

References

1. Saepua S, Kornsakulkarn J, Choowong W, Suriyachadkun C, Boonlarppradab C, Thongpanchang C..  (2021)  Antimicrobial and Cytotoxic Angucyclic Quinones from Actinomadura miaoliensis.,  84  (11.0): [PMID:34748348] [10.1021/acs.jnatprod.1c00232]

Source

Source(1):

• Scientific Literature