ID: ALA4792375

Max Phase: Preclinical

Molecular Formula: C25H36O2

Molecular Weight: 368.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12

Standard InChI:  InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3/b19-9-/t17-,20+,21+,22-,24-,25+/m0/s1

Standard InChI Key:  YHDCEAQTLJKEIK-PFQMJOEJSA-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: 368.56

Molecular Weight (Monoisotopic): 368.2715

AlogP: 6.08

#Rotatable Bonds: 5

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 3.11

References

1. Chi LP,Li XM,Wan YP,Li X,Wang BG.  (2020)  Ophiobolin Sesterterpenoids and Farnesylated Phthalide Derivatives from the Deep Sea Cold-Seep-Derived Fungus Aspergillus insuetus SD-512.,  83  (12): [PMID:33322904] [10.1021/acs.jnatprod.0c00860]

Source

Source(1):

• Scientific Literature