ID: ALA449756

Max Phase: Preclinical

Molecular Formula: C17H16O4

Molecular Weight: 284.31

Molecule Type: Small molecule

Representations

Synonyms (1): Stemofuran L
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(-c2cc3c(O)cccc3o2)c(C)c(O)c1C

Standard InChI:  InChI=1S/C17H16O4/c1-9-11(7-15(20-3)10(2)17(9)19)16-8-12-13(18)5-4-6-14(12)21-16/h4-8,18-19H,1-3H3

Standard InChI Key:  LWQZXNMQJHPTQF-UHFFFAOYSA-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: 284.31

Molecular Weight (Monoisotopic): 284.1049

AlogP: 4.14

#Rotatable Bonds: 2

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.80

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 1.10

References

1. Pacher T, Seger C, Engelmeier D, Vajrodaya S, Hofer O, Greger H..  (2002)  Antifungal stilbenoids from Stemona collinsae.,  65  (6): [PMID:12088422] [10.1021/np0105073]

2. Chaiyong S, Jatisatienr A, Mungkornasawakul P, Sastraruji T, Pyne SG, Ung AT, Urathamakul T, Lie W..  (2010)  Phytochemical investigations of Stemona curtisii and synthetic studies on stemocurtisine alkaloids.,  73  (11): [PMID:21049906] [10.1021/np100474y]

3. Sastraruji T, Chaiyong S, Jatisatienr A, Pyne SG, Ung AT, Lie W..  (2011)  Phytochemical studies on Stemona aphylla: isolation of a new stemofoline alkaloid and six new stemofurans.,  74  (1): [PMID:21126060] [10.1021/np100668s]

Source

Source(1):

• Scientific Literature