ID: ALA426367

Max Phase: Preclinical

Molecular Formula: C32H54

Molecular Weight: 438.78

Molecule Type: Small molecule

Representations

Synonyms (1): Eburicol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)C1CC3)C(C)C

Standard InChI:  InChI=1S/C32H54/c1-21(2)22(3)11-12-23(4)25-16-19-32(10)27-13-14-28-29(6,7)24(5)15-18-30(28,8)26(27)17-20-31(25,32)9/h21,23-25,28H,3,11-20H2,1-2,4-10H3/t23-,24+,25-,28?,30-,31-,32+/m1/s1

Standard InChI Key:  KBHVSNYZPRMDBJ-PCBLTFNCSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 438.78

Molecular Weight (Monoisotopic): 438.4226

AlogP: 10.00

#Rotatable Bonds: 5

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.57

CX LogD: 9.57

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: 3.26

References

1. Chen JJ, Lin WJ, Liao CH, Shieh PC..  (2007)  Anti-inflammatory benzenoids from Antrodia camphorata.,  70  (6): [PMID:17559265] [10.1021/np070045e]

2. Wu SJ, Leu YL, Chen CH, Chao CH, Shen DY, Chan HH, Lee EJ, Wu TS, Wang YH, Shen YC, Qian K, Bastow KF, Lee KH..  (2010)  Camphoratins A-J, potent cytotoxic and anti-inflammatory triterpenoids from the fruiting body of Taiwanofungus camphoratus.,  73  (11): [PMID:21028898] [10.1021/np1002143]

3. Shi LS, Chao CH, Shen DY, Chan HH, Chen CH, Liao YR, Wu SJ, Leu YL, Shen YC, Kuo YH, Lee EJ, Qian K, Wu TS, Lee KH..  (2011)  Biologically active constituents from the fruiting body of Taiwanofungus camphoratus.,  19  (1): [PMID:21115251] [10.1016/j.bmc.2010.10.032]

4. Warrilow AG, Melo N, Martel CM, Parker JE, Nes WD, Kelly SL, Kelly DE..  (2010)  Expression, purification, and characterization of Aspergillus fumigatus sterol 14-alpha demethylase (CYP51) isoenzymes A and B.,  54  (10): [PMID:20660663] [10.1128/aac.00316-10]

Source

Source(1):

• Scientific Literature