ID: ALA1094047

Max Phase: Preclinical

Molecular Formula: C16H18O5

Molecular Weight: 290.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)C23

Standard InChI:  InChI=1S/C16H18O5/c1-15-5-9(17)6-16(2)13(15)11(21-14(16)19)3-8-7-20-12(18)4-10(8)15/h3-4,9,11,13,17H,5-7H2,1-2H3/t9-,11+,13?,15+,16-/m0/s1

Standard InChI Key:  NQUNKSRIHYKOIX-BWAHQPFKSA-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: 290.31

Molecular Weight (Monoisotopic): 290.1154

AlogP: 1.12

#Rotatable Bonds: 0

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 3.37

References

1. Herath HM, Herath WH, Carvalho P, Khan SI, Tekwani BL, Duke SO, Tomaso-Peterson M, Nanayakkara NP..  (2009)  Biologically active tetranorditerpenoids from the fungus Sclerotinia homoeocarpa causal agent of dollar spot in turfgrass.,  72  (12): [PMID:19928902] [10.1021/np900334k]

2. Ren X, Xie X, Chen B, Liu L, Jiang C, Qian Q..  (2021)  Marine Natural Products: A Potential Source of Anti-hepatocellular Carcinoma Drugs.,  64  (12.0): [PMID:34128674] [10.1021/acs.jmedchem.0c02026]

Source

Source(1):

• Scientific Literature